N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide

C16H16BrNOS — CID 107019806

IUPACN-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
SMILESCc1ccc(NC(=O)C(S)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C16H16BrNOS/c1-11-7-8-14(13(17)9-11)18-16(19)15(20)10-12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H,18,19)
InChIKeySPSBSPZBZPHJNI-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.24
Rot. Bonds4

About N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide

N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide (PubChem CID 107019806) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
PubChem CID107019806
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC NameN-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
SMILESCc1ccc(NC(=O)C(S)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C16H16BrNOS/c1-11-7-8-14(13(17)9-11)18-16(19)15(20)10-12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H,18,19)
InChIKeySPSBSPZBZPHJNI-UHFFFAOYSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107022021
N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107036110
N-(4-bromo-2-chlorophenyl)-3-phenyl-2-sulfanylpropanamide
CID 107022287
N-(4-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107021334
N-(2-bromo-4-methylphenyl)-2,2-diphenylacetamide
CID 1001609
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
N-(2-bromo-4-methylphenyl)-2-(dimethylamino)-2-phenylacetamide
CID 110426047
3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 107020178
N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107027948
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
(2S)-2-amino-N-(2,4-dibromophenyl)-3-phenylpropanamide
CID 61180359
3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877034

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide (CID 107019806) is N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide is Cc1ccc(NC(=O)C(S)Cc2ccccc2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
The InChIKey is SPSBSPZBZPHJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-11-7-8-14(13(17)9-11)18-16(19)15(20)10-12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H,18,19).
What are the key properties of N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide has a molecular weight of 350.28 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107019806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).