N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide

C16H14N2OS — CID 2229918

IUPACN-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C16H14N2OS/c1-20-15-5-3-2-4-14(15)16(19)18-13-8-6-12(7-9-13)10-11-17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyOBHIVUCUKPTDKW-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.73
Rot. Bonds4

About N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide

N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide (PubChem CID 2229918) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide
PubChem CID2229918
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C16H14N2OS/c1-20-15-5-3-2-4-14(15)16(19)18-13-8-6-12(7-9-13)10-11-17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyOBHIVUCUKPTDKW-UHFFFAOYSA-N
XLogP3.73
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide
CID 43980757
N-(4-butylphenyl)-2-methylsulfanylbenzamide
CID 2228351
2-methylsulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 2233430
N-[4-(cyanomethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 60682495
N-[4-(cyanomethyl)phenyl]-3-fluoro-2-(methylamino)benzamide
CID 62662482
N-[4-(cyanomethyl)phenyl]-2-methylpyridine-3-carboxamide
CID 78950821
N-[(4-acetamidophenyl)methyl]-2-methylsulfanylbenzamide
CID 18153850
N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 9260214
N-[4-(cyanomethyl)phenyl]-2-fluoro-5-methylbenzamide
CID 62515692
N-(3-ethylphenyl)-2-methylsulfanylbenzamide
CID 2591348
N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759144
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]-N-phenylbenzamide
CID 8866379

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide (CID 2229918) is N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide?
The InChIKey is OBHIVUCUKPTDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-20-15-5-3-2-4-14(15)16(19)18-13-8-6-12(7-9-13)10-11-17/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide?
N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide has a molecular weight of 282.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 2229918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).