N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide

C15H12N2OS — CID 107028201

IUPACN-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide
SMILESN#Cc1cccc(CNC(=O)c2ccc(S)cc2)c1
InChIInChI=1S/C15H12N2OS/c16-9-11-2-1-3-12(8-11)10-17-15(18)13-4-6-14(19)7-5-13/h1-8,19H,10H2,(H,17,18)
InChIKeyXTAKDFWLLVABCJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.78
Rot. Bonds3

About N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide

N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide (PubChem CID 107028201) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide
PubChem CID107028201
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC NameN-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide
SMILESN#Cc1cccc(CNC(=O)c2ccc(S)cc2)c1
InChIInChI=1S/C15H12N2OS/c16-9-11-2-1-3-12(8-11)10-17-15(18)13-4-6-14(19)7-5-13/h1-8,19H,10H2,(H,17,18)
InChIKeyXTAKDFWLLVABCJ-UHFFFAOYSA-N
XLogP2.78
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-N-[(3-cyanophenyl)methyl]benzamide
CID 61103321
N-[(3-cyanophenyl)methyl]-4-hydroxy-3-methylbenzamide
CID 103951763
N-[(3-fluorophenyl)methyl]-4-sulfanylbenzamide
CID 107022080
3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide
CID 104851511
N-[(3-cyanophenyl)methyl]-5-methylfuran-3-carboxamide
CID 114820614
N-[(3-cyanophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 94044019
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756
N-[(3-cyanophenyl)methyl]-4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118304064
N-[(3-cyanophenyl)methyl]-4-[2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118304061
2-amino-6-chloro-N-[(3-cyanophenyl)methyl]pyridine-4-carboxamide
CID 62314787

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide (CID 107028201) is N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide is N#Cc1cccc(CNC(=O)c2ccc(S)cc2)c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide?
The InChIKey is XTAKDFWLLVABCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c16-9-11-2-1-3-12(8-11)10-17-15(18)13-4-6-14(19)7-5-13/h1-8,19H,10H2,(H,17,18).
What are the key properties of N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide?
N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide has a molecular weight of 268.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide is sourced from PubChem (CID 107028201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).