2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide

C16H16BrNOS2 — CID 2301837

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNOS2/c1-20-15-5-3-2-4-14(15)18-16(19)11-21-10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyXNAGJUAGKDDNFK-UHFFFAOYSA-N
MW382.35 g/mol
LogP5.04
Rot. Bonds6

About 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 2301837) has the molecular formula C16H16BrNOS2 and a molecular weight of 382.35 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID2301837
Molecular FormulaC16H16BrNOS2
Molecular Weight382.35 g/mol
Exact Mass380.99
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNOS2/c1-20-15-5-3-2-4-14(15)18-16(19)11-21-10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyXNAGJUAGKDDNFK-UHFFFAOYSA-N
XLogP5.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

AZ12216052
CID 73755190
N-(3-methylphenyl)-2-[(4-methylphenyl)sulfanyl]acetamide
CID 788759
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CID 875277
2-[(2-bromobenzyl)thio]-N-phenylacetamide
CID 875433
2-[(4-methylbenzyl)sulfanyl]-N-[2-(methylsulfanyl)phenyl]acetamide
CID 848413
N-(4-bromo-2-methylphenyl)-3-phenylsulfanylpropanamide
CID 1252378
N-(4-bromophenyl)-3-[(4-methylphenyl)sulfonyl]propanamide
CID 1303359
N-(4-bromo-3-methylphenyl)-3-(phenylthio)propanamide
CID 1338487
N-(2-bromophenyl)-2-[(2-methylbenzyl)thio]acetamide
CID 2889033
2-(4-bromophenyl)-N-[2-(methylsulfanyl)phenyl]acetamide
CID 898406
3-[(4-bromophenyl)sulfonyl]-N-(2-ethylphenyl)propanamide
CID 3457957
3-[(4-bromophenyl)sulfonyl]-N-(4-ethylphenyl)propanamide
CID 3457958

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide (CID 2301837) is 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is XNAGJUAGKDDNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS2/c1-20-15-5-3-2-4-14(15)18-16(19)11-21-10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 382.35 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 2301837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).