3-bromo-4-chloro-N-(thian-4-yl)benzamide

C12H13BrClNOS — CID 103841879

IUPAC3-bromo-4-chloro-N-(thian-4-yl)benzamide
SMILESO=C(NC1CCSCC1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H13BrClNOS/c13-10-7-8(1-2-11(10)14)12(16)15-9-3-5-17-6-4-9/h1-2,7,9H,3-6H2,(H,15,16)
InChIKeyHPYIBIBHJXQOJS-UHFFFAOYSA-N
MW334.67 g/mol
LogP3.73
Rot. Bonds2

About 3-bromo-4-chloro-N-(thian-4-yl)benzamide

3-bromo-4-chloro-N-(thian-4-yl)benzamide (PubChem CID 103841879) has the molecular formula C12H13BrClNOS and a molecular weight of 334.67 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(thian-4-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(thian-4-yl)benzamide
PubChem CID103841879
Molecular FormulaC12H13BrClNOS
Molecular Weight334.67 g/mol
Exact Mass332.96
IUPAC Name3-bromo-4-chloro-N-(thian-4-yl)benzamide
SMILESO=C(NC1CCSCC1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H13BrClNOS/c13-10-7-8(1-2-11(10)14)12(16)15-9-3-5-17-6-4-9/h1-2,7,9H,3-6H2,(H,15,16)
InChIKeyHPYIBIBHJXQOJS-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.67
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-bromo-4-chloro-N-(3-methoxycyclobutyl)benzamide
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3-bromo-4-chloro-N-(1-cyclopropylpyrrolidin-3-yl)benzamide
CID 103841788
N-(3-bromo-4-chlorophenyl)thian-4-amine
CID 75356399
4-bromo-3-chloro-N-cyclohexylbenzamide
CID 81295345
2-[(3-bromo-4-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 114025733
4-bromo-3-chloro-N-(4,4-dimethylcyclohexyl)benzamide
CID 81308376
3-bromo-N-(2-tert-butylcyclohexyl)-4-chlorobenzamide
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4-chloro-1-N-cyclopropylbenzene-1,3-dicarboxamide
CID 129113636

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(thian-4-yl)benzamide?
The IUPAC name of 3-bromo-4-chloro-N-(thian-4-yl)benzamide (CID 103841879) is 3-bromo-4-chloro-N-(thian-4-yl)benzamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(thian-4-yl)benzamide?
The canonical SMILES for 3-bromo-4-chloro-N-(thian-4-yl)benzamide is O=C(NC1CCSCC1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(thian-4-yl)benzamide?
The InChIKey is HPYIBIBHJXQOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNOS/c13-10-7-8(1-2-11(10)14)12(16)15-9-3-5-17-6-4-9/h1-2,7,9H,3-6H2,(H,15,16).
What are the key properties of 3-bromo-4-chloro-N-(thian-4-yl)benzamide?
3-bromo-4-chloro-N-(thian-4-yl)benzamide has a molecular weight of 334.67 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(thian-4-yl)benzamide is sourced from PubChem (CID 103841879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).