4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide

C13H10BrClN2O2S2 — CID 107808707

IUPAC4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NS(=O)(=O)c2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C13H10BrClN2O2S2/c14-9-2-1-3-10(7-9)21(18,19)17-12-5-4-8(13(16)20)6-11(12)15/h1-7,17H,(H2,16,20)
InChIKeyFVUIABJMGGGTGS-UHFFFAOYSA-N
MW405.73 g/mol
LogP3.54
Rot. Bonds4

About 4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide

4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide (PubChem CID 107808707) has the molecular formula C13H10BrClN2O2S2 and a molecular weight of 405.73 g/mol. Its IUPAC name is 4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
PubChem CID107808707
Molecular FormulaC13H10BrClN2O2S2
Molecular Weight405.73 g/mol
Exact Mass403.91
IUPAC Name4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NS(=O)(=O)c2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C13H10BrClN2O2S2/c14-9-2-1-3-10(7-9)21(18,19)17-12-5-4-8(13(16)20)6-11(12)15/h1-7,17H,(H2,16,20)
InChIKeyFVUIABJMGGGTGS-UHFFFAOYSA-N
XLogP3.54
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.73
LogP ≤ 53.54
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

4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808728
2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016859
N-(5-amino-2-chlorophenyl)-3-bromobenzenesulfonamide
CID 43550719
3-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29287537
4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 43120080
3-bromo-N-(3,5-dichloro-4-hydroxyphenyl)benzenesulfonamide
CID 82884313
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide
CID 28978447
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 107583693
3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 107808689
3-chloro-N-(2,4-dichlorophenyl)benzenesulfonamide
CID 26952629

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide (CID 107808707) is 4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide is NC(=S)c1ccc(NS(=O)(=O)c2cccc(Br)c2)c(Cl)c1.
What is the InChIKey of 4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide?
The InChIKey is FVUIABJMGGGTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2S2/c14-9-2-1-3-10(7-9)21(18,19)17-12-5-4-8(13(16)20)6-11(12)15/h1-7,17H,(H2,16,20).
What are the key properties of 4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide?
4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide has a molecular weight of 405.73 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 107808707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).