3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide

C17H16N2OS — CID 42959635

IUPAC3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1ccc(C(C)NC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H16N2OS/c1-12(14-6-8-16(21-2)9-7-14)19-17(20)15-5-3-4-13(10-15)11-18/h3-10,12H,1-2H3,(H,19,20)
InChIKeyXGBOIVCVIRWUHY-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.77
Rot. Bonds4

About 3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide

3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide (PubChem CID 42959635) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
PubChem CID42959635
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1ccc(C(C)NC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H16N2OS/c1-12(14-6-8-16(21-2)9-7-14)19-17(20)15-5-3-4-13(10-15)11-18/h3-10,12H,1-2H3,(H,19,20)
InChIKeyXGBOIVCVIRWUHY-UHFFFAOYSA-N
XLogP3.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766
3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide
CID 56725041
3-cyano-N-(1-naphthalen-2-ylethyl)benzamide
CID 4824219
3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 35905657
3-cyano-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 7899681
N-[1-(4-cyanophenyl)ethyl]-3-hydroxybenzamide
CID 86785759
N-[(1R)-1-(4-cyanophenyl)ethyl]-3-hydroxybenzamide
CID 99853114
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
CID 18143433
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
2-[(3-cyanobenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 7758774
N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide
CID 75499944

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The IUPAC name of 3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide (CID 42959635) is 3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The canonical SMILES for 3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide is CSc1ccc(C(C)NC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The InChIKey is XGBOIVCVIRWUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-12(14-6-8-16(21-2)9-7-14)19-17(20)15-5-3-4-13(10-15)11-18/h3-10,12H,1-2H3,(H,19,20).
What are the key properties of 3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide has a molecular weight of 296.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide is sourced from PubChem (CID 42959635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).