N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide

C16H14N2OS — CID 107028995

IUPACN-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H14N2OS/c1-11-3-8-14(20)9-15(11)16(19)18(2)13-6-4-12(10-17)5-7-13/h3-9,20H,1-2H3
InChIKeyHFQAHJQRYOBMSZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.43
Rot. Bonds2

About N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide

N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide (PubChem CID 107028995) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide
PubChem CID107028995
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC NameN-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H14N2OS/c1-11-3-8-14(20)9-15(11)16(19)18(2)13-6-4-12(10-17)5-7-13/h3-9,20H,1-2H3
InChIKeyHFQAHJQRYOBMSZ-UHFFFAOYSA-N
XLogP3.43
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.43
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-(4-cyanophenyl)-N,2-dimethylbenzamide
CID 62982757
N-(4-cyanophenyl)-N,2,4-trimethylbenzamide
CID 62982931
N-(4-cyanophenyl)-4-hydroxy-N,2-dimethylbenzamide
CID 107671429
N-(4-cyanophenyl)-N-methyl-3-sulfanylbenzamide
CID 107028997
N,N,2-trimethyl-5-sulfanylbenzamide
CID 107021651
N-(4-cyanophenyl)-2-methyl-5-sulfanylbenzamide
CID 107021185
2,5-dichloro-N-(4-cyanophenyl)-N-methylbenzamide
CID 62982925
4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide
CID 115772398
5-amino-2-bromo-N-(4-cyanophenyl)-N-methylbenzamide
CID 62983322
N-(4-cyanophenyl)-N,5-dimethylthiophene-2-carboxamide
CID 55141574
2-fluoro-N-(4-fluorophenyl)-N-methyl-5-sulfanylbenzamide
CID 107027600
3,5-dichloro-N-(4-cyanophenyl)-N-methylbenzamide
CID 62981026

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide?
The IUPAC name of N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide (CID 107028995) is N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide.
What is the SMILES notation for N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide?
The canonical SMILES for N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)N(C)c1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide?
The InChIKey is HFQAHJQRYOBMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-11-3-8-14(20)9-15(11)16(19)18(2)13-6-4-12(10-17)5-7-13/h3-9,20H,1-2H3.
What are the key properties of N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide?
N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide has a molecular weight of 282.37 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide is sourced from PubChem (CID 107028995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).