5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide

C14H13BrN2O2S2 — CID 82694519

IUPAC5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H13BrN2O2S2/c1-9-4-2-3-5-13(9)21(18,19)17-12-7-6-10(15)8-11(12)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyTUMYUISHIMKGLV-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.19
Rot. Bonds4

About 5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide

5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide (PubChem CID 82694519) has the molecular formula C14H13BrN2O2S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide
PubChem CID82694519
Molecular FormulaC14H13BrN2O2S2
Molecular Weight385.31 g/mol
Exact Mass383.96
IUPAC Name5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H13BrN2O2S2/c1-9-4-2-3-5-13(9)21(18,19)17-12-7-6-10(15)8-11(12)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyTUMYUISHIMKGLV-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

5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82694314
2-[(5-bromo-2-methylphenyl)sulfonylamino]benzamide
CID 17412326
2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide
CID 28880730
2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29296828
5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 82704270
3-[(4-bromo-2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596318
2-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 107583692
2-[(5-bromo-2-methylphenyl)sulfonylamino]-N-methylbenzamide
CID 24502280
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
N-(4-bromo-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 7938529
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide
CID 107794350

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide (CID 82694519) is 5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide is Cc1ccccc1S(=O)(=O)Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide?
The InChIKey is TUMYUISHIMKGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S2/c1-9-4-2-3-5-13(9)21(18,19)17-12-7-6-10(15)8-11(12)14(16)20/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide?
5-bromo-2-[(2-methylphenyl)sulfonylamino]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 5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 82694519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).