N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide

C13H12BrNOS2 — CID 112729651

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCc1cc(Br)cs1
InChIInChI=1S/C13H12BrNOS2/c1-17-12-5-3-2-4-11(12)13(16)15-7-10-6-9(14)8-18-10/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyKOGMCUZQEHOYOR-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.16
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide

N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide (PubChem CID 112729651) has the molecular formula C13H12BrNOS2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide
PubChem CID112729651
Molecular FormulaC13H12BrNOS2
Molecular Weight342.28 g/mol
Exact Mass340.95
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCc1cc(Br)cs1
InChIInChI=1S/C13H12BrNOS2/c1-17-12-5-3-2-4-11(12)13(16)15-7-10-6-9(14)8-18-10/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyKOGMCUZQEHOYOR-UHFFFAOYSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 60793136
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluorobenzamide
CID 80979266
2-[(2-bromobenzoyl)amino]-N-[(4-bromothiophen-2-yl)methyl]benzamide
CID 55972093
N-benzyl-2-methylsulfanylbenzamide
CID 966900
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-methylbenzamide
CID 47291588
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-hydroxybenzamide
CID 107729654
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-hydroxybenzamide
CID 103829795
N-[(4-bromothiophen-2-yl)methyl]-2,6-dihydroxybenzamide
CID 113254483
2-amino-4-bromo-N-[(4-bromothiophen-2-yl)methyl]benzamide
CID 79723749
N-[(4-bromothiophen-2-yl)methyl]-2-(2-fluorophenyl)acetamide
CID 47250397
N-[(4-bromothiophen-2-yl)methyl]-4-chloro-2-methylbenzamide
CID 103777410
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
CID 103746388

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide (CID 112729651) is N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide?
The InChIKey is KOGMCUZQEHOYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS2/c1-17-12-5-3-2-4-11(12)13(16)15-7-10-6-9(14)8-18-10/h2-6,8H,7H2,1H3,(H,15,16).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide?
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide has a molecular weight of 342.28 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 112729651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).