2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide

C17H18BrNOS — CID 2967445

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H18BrNOS/c1-13(15-5-3-2-4-6-15)19-17(20)12-21-11-14-7-9-16(18)10-8-14/h2-10,13H,11-12H2,1H3,(H,19,20)
InChIKeyQEVVPUIGWYHEFR-UHFFFAOYSA-N
MW364.31 g/mol
LogP4.56
Rot. Bonds6

About 2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 2967445) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID2967445
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CSCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H18BrNOS/c1-13(15-5-3-2-4-6-15)19-17(20)12-21-11-14-7-9-16(18)10-8-14/h2-10,13H,11-12H2,1H3,(H,19,20)
InChIKeyQEVVPUIGWYHEFR-UHFFFAOYSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide (CID 2967445) is 2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CSCc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is QEVVPUIGWYHEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNOS/c1-13(15-5-3-2-4-6-15)19-17(20)12-21-11-14-7-9-16(18)10-8-14/h2-10,13H,11-12H2,1H3,(H,19,20).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 364.31 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 2967445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).