S-Isopropyl-Isothiourea
PubChem CID
445319
Structure
Molecular Formula
Synonyms
- S-ISOPROPYL-ISOTHIOUREA
- 6913-17-3
- 2-Isopropyl-isothiourea
- Isopropyl carbamimidothioate
- CHEMBL483091
Molecular Weight
118.20 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-06-24
- Modify:2025-01-18
Chemical Structure Depiction
propan-2-yl carbamimidothioate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
XSSNABKEYXKKMK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(C)SC(=N)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C4H10N2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
6913-17-3
- S-ISOPROPYL-ISOTHIOUREA
- 6913-17-3
- 2-Isopropyl-isothiourea
- Isopropyl carbamimidothioate
- CHEMBL483091
- DTXSID10332182
- propan-2-yl carbamimidothioate
- Tocris-0897
- 2-isopropylisothiourea
- S-isopropyl isothiourea
- starbld0040911
- Carbamimidothioic acid, 1-methylethyl ester
- SCHEMBL232032
- 1-methylethyl imidothiocarbamate
- DTXCID60283276
- XSSNABKEYXKKMK-UHFFFAOYSA-N
- (propan-2-ylsulfanyl)methanimidamide
- BDBM50271827
- STK661766
- AKOS005536862
- DB04018
- NCGC00024855-01
- NS00069239
- BRD-K10673031-004-01-2
- BRD-K10673031-004-02-0
- Q27094873
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
118.20 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
118.05646950 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
118.05646950 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
75.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
7
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
70.1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=XSSNABKEYXKKMK-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_useS-Isopropyl-Isothioureahttps://www.drugbank.ca/drugs/DB04018
- Therapeutic Target Database (TTD)S-Isopropyl-Isothioureahttps://idrblab.net/ttd/data/drug/details/D0J1LO
- EPA DSSToxS-ISOPROPYL-ISOTHIOUREAhttps://comptox.epa.gov/dashboard/DTXSID10332182CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics WorkbenchS-Isopropyl-Isothioureahttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=148497
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawCarbamimidothioic acid, 1-methylethyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseCarbamimidothioic acid, 1-methylethyl esterhttps://spectrabase.com/spectrum/D9CfYHURPcn
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/S-Isopropyl-IsothioureaNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/about2-Isopropyl-isothioureahttps://pharos.nih.gov/ligands/YQF1743L4KAM
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Springer Nature
- WikidataS-Isopropyl-Isothioureahttps://www.wikidata.org/wiki/Q27094873
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389689905https://pubchem.ncbi.nlm.nih.gov/substance/389689905
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