N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide

C16H20N2OS — CID 70683941

IUPACN-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1CSc1ccccc1
InChIInChI=1S/C16H20N2OS/c17-10-11-18-16(19)15-9-5-4-6-13(15)12-20-14-7-2-1-3-8-14/h1-3,7-8,13,15H,4-6,9,11-12H2,(H,18,19)
InChIKeyBFAFBMJYAAHSML-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.22
Rot. Bonds5

About N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide

N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide (PubChem CID 70683941) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
PubChem CID70683941
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC NameN-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1CSc1ccccc1
InChIInChI=1S/C16H20N2OS/c17-10-11-18-16(19)15-9-5-4-6-13(15)12-20-14-7-2-1-3-8-14/h1-3,7-8,13,15H,4-6,9,11-12H2,(H,18,19)
InChIKeyBFAFBMJYAAHSML-UHFFFAOYSA-N
XLogP3.22
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.22
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

4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid
CID 87700089
cis-(1R,2R)-2-[(4-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 11652408
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 10308576
N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide
CID 87700298
cis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87700510
cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
CID 10221943
cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 11530527
(1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide
CID 10268506
N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide
CID 85078671
(1R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700590
cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 10110014
2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate
CID 87700500

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide (CID 70683941) is N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide is N#CCNC(=O)C1CCCCC1CSc1ccccc1.
What is the InChIKey of N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide?
The InChIKey is BFAFBMJYAAHSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c17-10-11-18-16(19)15-9-5-4-6-13(15)12-20-14-7-2-1-3-8-14/h1-3,7-8,13,15H,4-6,9,11-12H2,(H,18,19).
What are the key properties of N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide?
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide has a molecular weight of 288.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 70683941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).