2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide

C16H16BrNOS — CID 4105609

IUPAC2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CSCc1ccccc1
InChIInChI=1S/C16H16BrNOS/c1-12-9-14(17)7-8-15(12)18-16(19)11-20-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyLZMAEASCJUBTSO-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.63
Rot. Bonds5

About 2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide

2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide (PubChem CID 4105609) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
PubChem CID4105609
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CSCc1ccccc1
InChIInChI=1S/C16H16BrNOS/c1-12-9-14(17)7-8-15(12)18-16(19)11-20-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyLZMAEASCJUBTSO-UHFFFAOYSA-N
XLogP4.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea
CID 3869788
3-[benzyl(methyl)amino]-N-(4-bromo-2-methylphenyl)propanamide
CID 109020660
N-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 18081104
N'-benzyl-N-(4-bromo-2-methylphenyl)-N'-methylpropanediamide
CID 108946169
N-(4-bromo-2-methylphenyl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 16614530
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 126102010
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 27042111
N-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528206
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
2-[(4-bromophenyl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 1265415
2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1248119
N-(4-bromo-2-methylphenyl)-2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]acetamide
CID 55770865

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide (CID 4105609) is 2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide is Cc1cc(Br)ccc1NC(=O)CSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide?
The InChIKey is LZMAEASCJUBTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-12-9-14(17)7-8-15(12)18-16(19)11-20-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of 2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide?
2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide has a molecular weight of 350.28 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide is sourced from PubChem (CID 4105609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).