2(1H)-Pyrimidinethione, 1-cyclohexyl-3,4-dihydro-4,4,6-trimethyl-
PubChem CID
3034304
Structure
Molecular Formula
Synonyms
- 18957-54-5
- USAF K-1861
- NSC 5814
- BRN 0171639
- 2(1H)-Pyrimidinethione, 1-cyclohexyl-3,4-dihydro-4,4,6-trimethyl-
Molecular Weight
238.39 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C13H22N2S/c1-10-9-13(2,3)14-12(16)15(10)11-7-5-4-6-8-11/h9,11H,4-8H2,1-3H3,(H,14,16)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
WGGCPTVCEJTPMF-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC1=CC(NC(=S)N1C2CCCCC2)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C13H22N2S
Computed by PubChem 2.2 (PubChem release 2024.11.20)
18957-54-5
- 18957-54-5
- USAF K-1861
- NSC 5814
- BRN 0171639
- 2(1H)-Pyrimidinethione, 1-cyclohexyl-3,4-dihydro-4,4,6-trimethyl-
- AI3-24573
- 3-cyclohexyl-4,6,6-trimethyl-1H-pyrimidine-2-thione
- 1-(Cyclohexyl)-2-thio-4,4,6-trimethyldihydropyrimidine
- DTXSID70172369
- 4-24-00-00133 (Beilstein Handbook Reference)
- 1-Cyclohexyl-3,4-dihydro-4,4,6-trimethyl-2(1H)-pyrimidinethione
- NSC5814
- DTXCID5094860
- NSC-5814
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
238.39 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
238.15036988 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
238.15036988 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
47.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
314
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplus2(1H)-Pyrimidinethione, 1-cyclohexyl-3,4-dihydro-4,4,6-trimethyl-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0018957545ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSTox2(1H)-Pyrimidinethione, 1-cyclohexyl-3,4-dihydro-4,4,6-trimethyl-https://comptox.epa.gov/dashboard/DTXSID70172369
- Japan Chemical Substance Dictionary (Nikkaji)
- Wikidata2(1H)-Pyrimidinethione, 1-cyclohexyl-3,4-dihydro-4,4,6-trimethyl-https://www.wikidata.org/wiki/Q83042467
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS