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

C14H13BrN2O2S2 — CID 107583693

IUPAC3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(Br)cc(NS(=O)(=O)c2cccc(C(N)=S)c2)c1
InChIInChI=1S/C14H13BrN2O2S2/c1-9-5-11(15)8-12(6-9)17-21(18,19)13-4-2-3-10(7-13)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyQOZKRXCKGFTWTF-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.19
Rot. Bonds4

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

3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide (PubChem CID 107583693) has the molecular formula C14H13BrN2O2S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
PubChem CID107583693
Molecular FormulaC14H13BrN2O2S2
Molecular Weight385.31 g/mol
Exact Mass383.96
IUPAC Name3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(Br)cc(NS(=O)(=O)c2cccc(C(N)=S)c2)c1
InChIInChI=1S/C14H13BrN2O2S2/c1-9-5-11(15)8-12(6-9)17-21(18,19)13-4-2-3-10(7-13)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyQOZKRXCKGFTWTF-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]benzenecarbothioamide
CID 29287537
3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 104779115
3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812524
3-[(4,6-dimethyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 114932530
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 107583692
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 79044434
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
3-[(3,5-dimethylphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 109062181
3-[(3,5-dimethylphenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 109065731
3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide
CID 107581716
3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide
CID 28978447

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide (CID 107583693) is 3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide is Cc1cc(Br)cc(NS(=O)(=O)c2cccc(C(N)=S)c2)c1.
What is the InChIKey of 3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is QOZKRXCKGFTWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S2/c1-9-5-11(15)8-12(6-9)17-21(18,19)13-4-2-3-10(7-13)14(16)20/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide?
3-[(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 3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 107583693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).