N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide

C17H16N2OS — CID 107027948

IUPACN-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
SMILESCc1ccc(C#N)cc1NC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C17H16N2OS/c1-12-7-8-14(11-18)9-15(12)19-17(20)16(21)10-13-5-3-2-4-6-13/h2-9,16,21H,10H2,1H3,(H,19,20)
InChIKeyOOBNEBMOUZQKLF-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.35
Rot. Bonds4

About N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide

N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide (PubChem CID 107027948) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
PubChem CID107027948
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC NameN-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
SMILESCc1ccc(C#N)cc1NC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C17H16N2OS/c1-12-7-8-14(11-18)9-15(12)19-17(20)16(21)10-13-5-3-2-4-6-13/h2-9,16,21H,10H2,1H3,(H,19,20)
InChIKeyOOBNEBMOUZQKLF-UHFFFAOYSA-N
XLogP3.35
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.35
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

N-(4-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107021334
N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107036110
N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107019806
N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107022021
N-(3-fluoro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107021266
1-(2-chlorophenyl)-3-(5-cyano-2-methylphenyl)urea
CID 62105247
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
CID 62105604
(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107839593
N-(5-cyano-2-methylphenyl)-2-(2-fluorophenyl)acetamide
CID 47475886
3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 107020178
N-(5-cyano-2-methylphenyl)-2-ethylhexanamide
CID 47475993
4-methyl-3-(2-phenylethylamino)benzonitrile
CID 62103349

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide (CID 107027948) is N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide is Cc1ccc(C#N)cc1NC(=O)C(S)Cc1ccccc1.
What is the InChIKey of N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
The InChIKey is OOBNEBMOUZQKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-12-7-8-14(11-18)9-15(12)19-17(20)16(21)10-13-5-3-2-4-6-13/h2-9,16,21H,10H2,1H3,(H,19,20).
What are the key properties of N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide has a molecular weight of 296.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107027948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).