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

C16H14N2OS — CID 107028981

IUPACN-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)c1cccc(S)c1
InChIInChI=1S/C16H14N2OS/c1-18(11-13-5-2-4-12(8-13)10-17)16(19)14-6-3-7-15(20)9-14/h2-9,20H,11H2,1H3
InChIKeyCPMRNLOBSJOKEB-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.12
Rot. Bonds3

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

N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide (PubChem CID 107028981) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide
PubChem CID107028981
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC NameN-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)c1cccc(S)c1
InChIInChI=1S/C16H14N2OS/c1-18(11-13-5-2-4-12(8-13)10-17)16(19)14-6-3-7-15(20)9-14/h2-9,20H,11H2,1H3
InChIKeyCPMRNLOBSJOKEB-UHFFFAOYSA-N
XLogP3.12
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287
N-[(3-cyanophenyl)methyl]-5-hydroxy-N-methylpyridine-3-carboxamide
CID 63859996
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979
N-[(3-cyanophenyl)methyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 55580715
3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 18082586
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
N-(4-cyanophenyl)-N-methyl-3-sulfanylbenzamide
CID 107028997
N-methyl-N-prop-2-enyl-3-sulfanylbenzamide
CID 107033477
6-chloro-N-[(3-cyanophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 62233483
N-[(3-cyanophenyl)methyl]-N-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 32590677

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide (CID 107028981) is N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide is CN(Cc1cccc(C#N)c1)C(=O)c1cccc(S)c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide?
The InChIKey is CPMRNLOBSJOKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-18(11-13-5-2-4-12(8-13)10-17)16(19)14-6-3-7-15(20)9-14/h2-9,20H,11H2,1H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide?
N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide has a molecular weight of 282.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide is sourced from PubChem (CID 107028981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).