cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide

C17H22N2OS — CID 10308440

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESCc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C17H22N2OS/c1-13-6-8-15(9-7-13)21-12-14-4-2-3-5-16(14)17(20)19-11-10-18/h6-9,14,16H,2-5,11-12H2,1H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyGQHPWBNHMNXPMJ-GOEBONIOSA-N
MW302.44 g/mol
LogP3.53
Rot. Bonds5

About cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 10308440) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID10308440
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESCc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C17H22N2OS/c1-13-6-8-15(9-7-13)21-12-14-4-2-3-5-16(14)17(20)19-11-10-18/h6-9,14,16H,2-5,11-12H2,1H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyGQHPWBNHMNXPMJ-GOEBONIOSA-N
XLogP3.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 10308440) is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide is Cc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is GQHPWBNHMNXPMJ-GOEBONIOSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-13-6-8-15(9-7-13)21-12-14-4-2-3-5-16(14)17(20)19-11-10-18/h6-9,14,16H,2-5,11-12H2,1H3,(H,19,20)/t14-,16+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10308440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).