2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide

C14H13BrN2O2S2 — CID 107583692

IUPAC2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(Br)cc(NS(=O)(=O)c2ccccc2C(N)=S)c1
InChIInChI=1S/C14H13BrN2O2S2/c1-9-6-10(15)8-11(7-9)17-21(18,19)13-5-3-2-4-12(13)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyLRKVFVGPQGGRRW-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.19
Rot. Bonds4

About 2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide

2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide (PubChem CID 107583692) has the molecular formula C14H13BrN2O2S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
PubChem CID107583692
Molecular FormulaC14H13BrN2O2S2
Molecular Weight385.31 g/mol
Exact Mass383.96
IUPAC Name2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(Br)cc(NS(=O)(=O)c2ccccc2C(N)=S)c1
InChIInChI=1S/C14H13BrN2O2S2/c1-9-6-10(15)8-11(7-9)17-21(18,19)13-5-3-2-4-12(13)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyLRKVFVGPQGGRRW-UHFFFAOYSA-N
XLogP3.19
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29296828
3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 107583693
2-(pyridin-4-ylsulfamoyl)benzenecarbothioamide
CID 24710907
5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 82694519
3-(aminomethyl)-N-(3-bromo-5-methylphenyl)-2-methylbenzenesulfonamide
CID 106089284
2-[(6-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 29050217
2-[[tert-butyl(dimethyl)silyl]sulfamoyl]benzenecarbothioamide
CID 88700183
2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide
CID 28880730
N-(3-bromo-5-methylphenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 104937771
2-[(2,4-dichlorophenyl)sulfamoyl]benzenecarbothioamide
CID 29302580
5-bromo-N-(3-bromo-5-methylphenyl)-2-methylthiophene-3-sulfonamide
CID 107577586
5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82694314

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide (CID 107583692) is 2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide is Cc1cc(Br)cc(NS(=O)(=O)c2ccccc2C(N)=S)c1.
What is the InChIKey of 2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is LRKVFVGPQGGRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S2/c1-9-6-10(15)8-11(7-9)17-21(18,19)13-5-3-2-4-12(13)14(16)20/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide?
2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 385.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 107583692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).