2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide

C18H22N2OS — CID 5155500

IUPAC2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(C=C(C#N)C(=O)NC2CCCCC2C)cc1
InChIInChI=1S/C18H22N2OS/c1-13-5-3-4-6-17(13)20-18(21)15(12-19)11-14-7-9-16(22-2)10-8-14/h7-11,13,17H,3-6H2,1-2H3,(H,20,21)
InChIKeyJUWXHHRBDALIPT-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.01
Rot. Bonds4

About 2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide

2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 5155500) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID5155500
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(C=C(C#N)C(=O)NC2CCCCC2C)cc1
InChIInChI=1S/C18H22N2OS/c1-13-5-3-4-6-17(13)20-18(21)15(12-19)11-14-7-9-16(22-2)10-8-14/h7-11,13,17H,3-6H2,1-2H3,(H,20,21)
InChIKeyJUWXHHRBDALIPT-UHFFFAOYSA-N
XLogP4.01
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7515651
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275638
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275640
(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide
CID 7515644
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7040869
(E)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7481059
2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 4532164
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
(E)-2-cyano-3-(3-fluorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 2713060
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333873
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 8003624

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 5155500) is 2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(C=C(C#N)C(=O)NC2CCCCC2C)cc1.
What is the InChIKey of 2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is JUWXHHRBDALIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13-5-3-4-6-17(13)20-18(21)15(12-19)11-14-7-9-16(22-2)10-8-14/h7-11,13,17H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 314.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 5155500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).