(E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide

C18H16N2OS — CID 2361818

IUPAC(E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C18H16N2OS/c1-13-4-3-5-16(10-13)20-18(21)15(12-19)11-14-6-8-17(22-2)9-7-14/h3-11H,1-2H3,(H,20,21)/b15-11+
InChIKeyYYQVQZHCKQIBBF-RVDMUPIBSA-N
MW308.41 g/mol
LogP4.26
Rot. Bonds4

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

(E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 2361818) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID2361818
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name(E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C18H16N2OS/c1-13-4-3-5-16(10-13)20-18(21)15(12-19)11-14-6-8-17(22-2)9-7-14/h3-11H,1-2H3,(H,20,21)/b15-11+
InChIKeyYYQVQZHCKQIBBF-RVDMUPIBSA-N
XLogP4.26
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.26
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

Cinanserin
CID 5475158
Cinanserin Hydrochloride
CID 6433141
N-(3-methylphenyl)-2-[(4-methylphenyl)sulfanyl]acetamide
CID 788759
2-Benzylsulfanyl-N-m-tolyl-propionamide
CID 2889447
N-(3-methylphenyl)-3-(phenylsulfonyl)propanamide
CID 716755
7-(3-Methylanilino)-9-oxo-6-thia-10-azaspiro[4.5]dec-7-ene-8-carbonitrile
CID 330501
N-[2-[3-(dimethylamino)propylthio]phenyl]-3-phenyl-2-propenamide
CID 5913
(2E,4E)-2-cyano-N,5-diphenylpenta-2,4-dienamide
CID 765887
N-(3,5-dimethylphenyl)-2-phenylsulfanylacetamide
CID 846446
(2E)-2-cyano-N-(2-methylphenyl)-3-(thiophen-3-yl)prop-2-enamide
CID 878233
N-[3-(methylthio)phenyl]-3-phenylacrylamide
CID 892945
N-[4-(acetylamino)phenyl]-2-[(4-methylphenyl)thio]acetamide
CID 893690

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 2361818) is (E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of (E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is YYQVQZHCKQIBBF-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-13-4-3-5-16(10-13)20-18(21)15(12-19)11-14-6-8-17(22-2)9-7-14/h3-11H,1-2H3,(H,20,21)/b15-11+.
What are the key properties of (E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 308.41 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 2361818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).