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

C18H22N2OS — CID 11631049

IUPACcis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(/C=C\[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C18H22N2OS/c1-22-16-10-7-14(8-11-16)6-9-15-4-2-3-5-17(15)18(21)20-13-12-19/h6-11,15,17H,2-5,13H2,1H3,(H,20,21)/b9-6-/t15-,17+/m0/s1
InChIKeyBVPHVJYUUNMSMV-BQUHIEPJSA-N
MW314.45 g/mol
LogP3.87
Rot. Bonds5

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

cis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide (PubChem CID 11631049) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is cis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide
PubChem CID11631049
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Namecis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(/C=C\[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C18H22N2OS/c1-22-16-10-7-14(8-11-16)6-9-15-4-2-3-5-17(15)18(21)20-13-12-19/h6-11,15,17H,2-5,13H2,1H3,(H,20,21)/b9-6-/t15-,17+/m0/s1
InChIKeyBVPHVJYUUNMSMV-BQUHIEPJSA-N
XLogP3.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.87
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

Cyclohexanecarboxamide derivative, (-)-34a
CID 11574887
trans-N-cyanomethyl-2-(4-fluorophenylsulfanylmethyl)-cyclohexanecarboxamide
CID 9901142
trans-N-cyanomethyl-2-(4-methylsulfanylphenylsulfanylmethyl)-Cyclohexanecarboxamide
CID 10131775
(1R,2R)-N-(cyanomethyl)-2-{[(3-fluorophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10193166
(1R,2R)-N-(cyanomethyl)-2-{[(4-iodophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10194508
(1R,2R)-N-(cyanomethyl)-2-[(phenylsulfanyl)methyl]cyclohexane-1-carboxamide
CID 10214815
(1R,2R)-2-{[(3-bromophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10215685
trans-N-Cyanomethyl-2-(4-bromophenylsulfanylmethyl)cyclohexanecarboxamide
CID 10215686
(1R,2R)-N-(cyanomethyl)-2-{[(4-methylphenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10308440
(1R,2R)-2-{[(4-chlorophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10308614
trans-N-cyanomethyl-2-(4-methylsulfanylbenzenesulfonylmethyl)cyclohexanecarboxamide
CID 11624809
(1R,2R)-5,5-dichloro-N-(cyanomethyl)-2-{2-[4-(methylsulfanyl)phenyl]phenyl}cyclohexane-1-carboxamide
CID 23648445

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide (CID 11631049) is cis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide is CSc1ccc(/C=C\[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of cis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide?
The InChIKey is BVPHVJYUUNMSMV-BQUHIEPJSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-22-16-10-7-14(8-11-16)6-9-15-4-2-3-5-17(15)18(21)20-13-12-19/h6-11,15,17H,2-5,13H2,1H3,(H,20,21)/b9-6-/t15-,17+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide?
cis-(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide has a molecular weight of 314.45 g/mol, XLogP of 3.87, 5 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-[(Z)-2-(4-methylsulfanylphenyl)ethenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11631049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).