N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide

C17H22N2OS — CID 26569678

IUPACN-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N(C)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C17H22N2OS/c1-14-6-8-15(9-7-14)21-12-16(20)19(2)17(13-18)10-4-3-5-11-17/h6-9H,3-5,10-12H2,1-2H3
InChIKeyQTJNLFIDYYSTKK-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.77
Rot. Bonds4

About N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide

N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 26569678) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
PubChem CID26569678
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N(C)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C17H22N2OS/c1-14-6-8-15(9-7-14)21-12-16(20)19(2)17(13-18)10-4-3-5-11-17/h6-9H,3-5,10-12H2,1-2H3
InChIKeyQTJNLFIDYYSTKK-UHFFFAOYSA-N
XLogP3.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide (CID 26569678) is N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)N(C)C2(C#N)CCCCC2)cc1.
What is the InChIKey of N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is QTJNLFIDYYSTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-14-6-8-15(9-7-14)21-12-16(20)19(2)17(13-18)10-4-3-5-11-17/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide?
N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 302.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 26569678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).