2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide

C14H13BrN2O2S2 — CID 29296828

IUPAC2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2C(N)=S)c(Br)c1
InChIInChI=1S/C14H13BrN2O2S2/c1-9-6-7-12(11(15)8-9)17-21(18,19)13-5-3-2-4-10(13)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyFMCITXGTGQIXKP-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.19
Rot. Bonds4

About 2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide

2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide (PubChem CID 29296828) has the molecular formula C14H13BrN2O2S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
PubChem CID29296828
Molecular FormulaC14H13BrN2O2S2
Molecular Weight385.31 g/mol
Exact Mass383.96
IUPAC Name2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2C(N)=S)c(Br)c1
InChIInChI=1S/C14H13BrN2O2S2/c1-9-6-7-12(11(15)8-9)17-21(18,19)13-5-3-2-4-10(13)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyFMCITXGTGQIXKP-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

3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596311
2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 107583692
3-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29287537
5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 82694519
N-(2-bromo-4-methylphenyl)-2-methoxybenzenesulfonamide
CID 47104436
2-[(2,4-dichlorophenyl)sulfamoyl]benzenecarbothioamide
CID 29302580
2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide
CID 28880730
N-(2-bromo-4-methylphenyl)quinoline-8-sulfonamide
CID 4197183
4-amino-2,6-dibromo-N-(2-bromo-4-methylphenyl)benzenesulfonamide
CID 43258134
5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82694314
N-(2-bromo-4-methylphenyl)-2-(ethylamino)pyridine-3-sulfonamide
CID 62164065
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide (CID 29296828) is 2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide is Cc1ccc(NS(=O)(=O)c2ccccc2C(N)=S)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is FMCITXGTGQIXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S2/c1-9-6-7-12(11(15)8-9)17-21(18,19)13-5-3-2-4-10(13)14(16)20/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide?
2-[(2-bromo-4-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-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 29296828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).