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

C17H18BrNOS — CID 1306156

IUPACN-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C17H18BrNOS/c1-12-3-6-15(7-4-12)21-10-9-17(20)19-14-5-8-16(18)13(2)11-14/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyXFODOFXJYKIBKE-UHFFFAOYSA-N
MW364.31 g/mol
LogP5.19
Rot. Bonds5

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

N-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 1306156) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID1306156
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC NameN-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C17H18BrNOS/c1-12-3-6-15(7-4-12)21-10-9-17(20)19-14-5-8-16(18)13(2)11-14/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyXFODOFXJYKIBKE-UHFFFAOYSA-N
XLogP5.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide (CID 1306156) is N-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)Nc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is XFODOFXJYKIBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNOS/c1-12-3-6-15(7-4-12)21-10-9-17(20)19-14-5-8-16(18)13(2)11-14/h3-8,11H,9-10H2,1-2H3,(H,19,20).
What are the key properties of N-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide?
N-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 364.31 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 1306156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).