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N1-cyclohexyl-4-(4-fluorobenzyl)-1,4-diazepane-1-carbothioamide

PubChem CID
2795870
Structure
N1-cyclohexyl-4-(4-fluorobenzyl)-1,4-diazepane-1-carbothioamide_small.png
N1-cyclohexyl-4-(4-fluorobenzyl)-1,4-diazepane-1-carbothioamide_3D_Structure.png
Molecular Formula
Synonyms
  • Oprea1_841914
  • CHEBI:183676
  • CCG-45313
  • SR-01000635090-1
  • N1-cyclohexyl-4-(4-fluorobenzyl)-1,4-diazepane-1-carbothioamide
Molecular Weight
349.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-04
Description
N1-cyclohexyl-4-(4-fluorobenzyl)-1,4-diazepane-1-carbothioamide is an aromatic amine.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N1-cyclohexyl-4-(4-fluorobenzyl)-1,4-diazepane-1-carbothioamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclohexyl-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbothioamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C19H28FN3S/c20-17-9-7-16(8-10-17)15-22-11-4-12-23(14-13-22)19(24)21-18-5-2-1-3-6-18/h7-10,18H,1-6,11-15H2,(H,21,24)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

VXNLRKZKVBIGCV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1CCC(CC1)NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H28FN3S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
349.19879724 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
349.19879724 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
50.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
392
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2021.05.07)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEBI Ontology

7.2 PFAS and Fluorinated Organic Compounds in PubChem

7.3 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS