N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide

C15H11FN2OS — CID 19318372

IUPACN-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide
SMILESN#CCSc1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C15H11FN2OS/c16-12-6-4-11(5-7-12)15(19)18-13-2-1-3-14(10-13)20-9-8-17/h1-7,10H,9H2,(H,18,19)
InChIKeyZUQLVMMPVTZRSJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.69
Rot. Bonds4

About N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide

N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide (PubChem CID 19318372) has the molecular formula C15H11FN2OS and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide
PubChem CID19318372
Molecular FormulaC15H11FN2OS
Molecular Weight286.33 g/mol
Exact Mass286.06
IUPAC NameN-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide
SMILESN#CCSc1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C15H11FN2OS/c16-12-6-4-11(5-7-12)15(19)18-13-2-1-3-14(10-13)20-9-8-17/h1-7,10H,9H2,(H,18,19)
InChIKeyZUQLVMMPVTZRSJ-UHFFFAOYSA-N
XLogP3.69
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(cyanomethylsulfanyl)phenyl]furan-2-carboxamide
CID 19318373
1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea
CID 19318340
4-fluoro-N-[3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299599
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931
4-cyano-N-(3-methylsulfanylphenyl)benzamide
CID 2665655
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
4-fluoro-N-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylphenyl]benzamide
CID 18904222
4-fluoro-N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18913097
N-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299396
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300515

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide (CID 19318372) is N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide is N#CCSc1cccc(NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide?
The InChIKey is ZUQLVMMPVTZRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2OS/c16-12-6-4-11(5-7-12)15(19)18-13-2-1-3-14(10-13)20-9-8-17/h1-7,10H,9H2,(H,18,19).
What are the key properties of N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide?
N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide has a molecular weight of 286.33 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide is sourced from PubChem (CID 19318372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).