4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide

C12H10BrNOS2 — CID 107029559

IUPAC4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide
SMILESO=C(NCc1ccsc1)c1ccc(Br)cc1S
InChIInChI=1S/C12H10BrNOS2/c13-9-1-2-10(11(16)5-9)12(15)14-6-8-3-4-17-7-8/h1-5,7,16H,6H2,(H,14,15)
InChIKeyKVPONCQPBCCUOM-UHFFFAOYSA-N
MW328.26 g/mol
LogP3.73
Rot. Bonds3

About 4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide

4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 107029559) has the molecular formula C12H10BrNOS2 and a molecular weight of 328.26 g/mol. Its IUPAC name is 4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide
PubChem CID107029559
Molecular FormulaC12H10BrNOS2
Molecular Weight328.26 g/mol
Exact Mass326.94
IUPAC Name4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide
SMILESO=C(NCc1ccsc1)c1ccc(Br)cc1S
InChIInChI=1S/C12H10BrNOS2/c13-9-1-2-10(11(16)5-9)12(15)14-6-8-3-4-17-7-8/h1-5,7,16H,6H2,(H,14,15)
InChIKeyKVPONCQPBCCUOM-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-sulfanyl-N-thiophen-3-ylbenzamide
CID 107031810
4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide
CID 107022076
2-methyl-5-sulfanyl-N-(thiophen-3-ylmethyl)benzamide
CID 107029562
4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244279
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide
CID 107030591
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
CID 107028820
2,5-dihydroxy-N-(thiophen-3-ylmethyl)benzamide
CID 103892000
3-bromo-2-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 106544257
2-amino-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 63248198
2-amino-5-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 55175065
3-amino-5-bromo-N-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114896598
2-hydroxy-5-iodo-N-(thiophen-3-ylmethyl)benzamide
CID 113222923

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of 4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide (CID 107029559) is 4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide is O=C(NCc1ccsc1)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is KVPONCQPBCCUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNOS2/c13-9-1-2-10(11(16)5-9)12(15)14-6-8-3-4-17-7-8/h1-5,7,16H,6H2,(H,14,15).
What are the key properties of 4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide?
4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 328.26 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 107029559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).