N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide

C16H15BrFNOS — CID 107036110

IUPACN-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
SMILESCc1cc(Br)c(F)cc1NC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C16H15BrFNOS/c1-10-7-12(17)13(18)9-14(10)19-16(20)15(21)8-11-5-3-2-4-6-11/h2-7,9,15,21H,8H2,1H3,(H,19,20)
InChIKeyMYTUIMZLSJAIRU-UHFFFAOYSA-N
MW368.27 g/mol
LogP4.38
Rot. Bonds4

About N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide

N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide (PubChem CID 107036110) has the molecular formula C16H15BrFNOS and a molecular weight of 368.27 g/mol. Its IUPAC name is N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
PubChem CID107036110
Molecular FormulaC16H15BrFNOS
Molecular Weight368.27 g/mol
Exact Mass367.00
IUPAC NameN-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
SMILESCc1cc(Br)c(F)cc1NC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C16H15BrFNOS/c1-10-7-12(17)13(18)9-14(10)19-16(20)15(21)8-11-5-3-2-4-6-11/h2-7,9,15,21H,8H2,1H3,(H,19,20)
InChIKeyMYTUIMZLSJAIRU-UHFFFAOYSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 54.38
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

(2S)-2-amino-N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenylpropanamide
CID 104877710
N-(4-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107021334
N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107019806
(2S)-2-amino-N-(4-bromo-5-fluoro-2-methylphenyl)-2-phenylacetamide
CID 104898467
3-phenyl-2-sulfanyl-N-(2,3,5-trifluorophenyl)propanamide
CID 107028642
N-(3-fluoro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107021266
(2S)-2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)-2-phenylacetamide
CID 107592317
N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107027948
N-(4-bromo-2-chlorophenyl)-3-phenyl-2-sulfanylpropanamide
CID 107022287
N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107022021
N-(2-chloro-5-fluorophenyl)-3-phenyl-2-sulfanylpropanamide
CID 107531677
3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 107020178

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide (CID 107036110) is N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide is Cc1cc(Br)c(F)cc1NC(=O)C(S)Cc1ccccc1.
What is the InChIKey of N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
The InChIKey is MYTUIMZLSJAIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNOS/c1-10-7-12(17)13(18)9-14(10)19-16(20)15(21)8-11-5-3-2-4-6-11/h2-7,9,15,21H,8H2,1H3,(H,19,20).
What are the key properties of N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide has a molecular weight of 368.27 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107036110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).