cis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide

C16H20N2OS — CID 10214815

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccccc1
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)/t13-,15+/m0/s1
InChIKeyBFAFBMJYAAHSML-DZGCQCFKSA-N
MW288.42 g/mol
LogP3.22
Rot. Bonds5

About cis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide (PubChem CID 10214815) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
PubChem CID10214815
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccccc1
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)/t13-,15+/m0/s1
InChIKeyBFAFBMJYAAHSML-DZGCQCFKSA-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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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide (CID 10214815) is cis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccccc1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide?
The InChIKey is BFAFBMJYAAHSML-DZGCQCFKSA-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)/t13-,15+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide?
cis-(1R,2R)-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 cis-(1R,2R)-N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 10214815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).