2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

C16H19ClN2OS — CID 70681840

IUPAC2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1CSc1cccc(Cl)c1
InChIInChI=1S/C16H19ClN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20)
InChIKeyTYFZAFFOCPEUIC-UHFFFAOYSA-N
MW322.86 g/mol
LogP3.88
Rot. Bonds5

About 2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 70681840) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID70681840
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1CSc1cccc(Cl)c1
InChIInChI=1S/C16H19ClN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20)
InChIKeyTYFZAFFOCPEUIC-UHFFFAOYSA-N
XLogP3.88
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

trans-N-cyanomethyl-2-(4-fluorophenylsulfanylmethyl)-cyclohexanecarboxamide
CID 9901142
trans-N-cyanomethyl-2-(4-methylsulfanylphenylsulfanylmethyl)-Cyclohexanecarboxamide
CID 10131775
(1R,2R)-N-(cyanomethyl)-2-{[(3-fluorophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10193166
(1R,2R)-N-(cyanomethyl)-2-{[(4-iodophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10194508
(1R,2R)-N-(cyanomethyl)-2-[(phenylsulfanyl)methyl]cyclohexane-1-carboxamide
CID 10214815
(1R,2R)-N-(cyanomethyl)-2-{[(2,4-dichlorophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10269694
(1R,2R)-N-(cyanomethyl)-2-{[(4-methylphenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10308440
(1R,2R)-2-{[(4-chlorophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10308614
(1R,2R)-N-(cyanomethyl)-2-{[(2,5-dichlorophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 11530527
(1R,2R)-N-(cyanomethyl)-2-{[(3,5-dichlorophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 11617382
(1R,2R)-N-(cyanomethyl)-2-{[(2,4,5-trichlorophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 11618082
(1R,2R)-2-{[(3-chlorophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 11659805

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 70681840) is 2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is N#CCNC(=O)C1CCCCC1CSc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is TYFZAFFOCPEUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20).
What are the key properties of 2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 322.86 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 70681840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).