cis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide

C18H24N2OS — CID 11645380

IUPACcis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(CC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C18H24N2OS/c1-22-16-10-7-14(8-11-16)6-9-15-4-2-3-5-17(15)18(21)20-13-12-19/h7-8,10-11,15,17H,2-6,9,13H2,1H3,(H,20,21)/t15-,17+/m0/s1
InChIKeyYHPGCHVKCUHXAV-DOTOQJQBSA-N
MW316.47 g/mol
LogP3.79
Rot. Bonds6

About cis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide

cis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide (PubChem CID 11645380) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is cis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide
PubChem CID11645380
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Namecis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(CC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C18H24N2OS/c1-22-16-10-7-14(8-11-16)6-9-15-4-2-3-5-17(15)18(21)20-13-12-19/h7-8,10-11,15,17H,2-6,9,13H2,1H3,(H,20,21)/t15-,17+/m0/s1
InChIKeyYHPGCHVKCUHXAV-DOTOQJQBSA-N
XLogP3.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.79
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,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide (CID 11645380) is cis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide is CSc1ccc(CC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of cis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is YHPGCHVKCUHXAV-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-22-16-10-7-14(8-11-16)6-9-15-4-2-3-5-17(15)18(21)20-13-12-19/h7-8,10-11,15,17H,2-6,9,13H2,1H3,(H,20,21)/t15-,17+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide?
cis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 316.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11645380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).