4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide

C13H10BrClN2O2S2 — CID 107808728

IUPAC4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NS(=O)(=O)c2ccccc2Br)c(Cl)c1
InChIInChI=1S/C13H10BrClN2O2S2/c14-9-3-1-2-4-12(9)21(18,19)17-11-6-5-8(13(16)20)7-10(11)15/h1-7,17H,(H2,16,20)
InChIKeyJUKFHWGRKUPSGR-UHFFFAOYSA-N
MW405.73 g/mol
LogP3.54
Rot. Bonds4

About 4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide

4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide (PubChem CID 107808728) has the molecular formula C13H10BrClN2O2S2 and a molecular weight of 405.73 g/mol. Its IUPAC name is 4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
PubChem CID107808728
Molecular FormulaC13H10BrClN2O2S2
Molecular Weight405.73 g/mol
Exact Mass403.91
IUPAC Name4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NS(=O)(=O)c2ccccc2Br)c(Cl)c1
InChIInChI=1S/C13H10BrClN2O2S2/c14-9-3-1-2-4-12(9)21(18,19)17-11-6-5-8(13(16)20)7-10(11)15/h1-7,17H,(H2,16,20)
InChIKeyJUKFHWGRKUPSGR-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-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808707
3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 107808689
2-[(2,4-dichlorophenyl)sulfamoyl]benzenecarbothioamide
CID 29302580
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80694028
2-[(2-bromophenyl)sulfonylamino]benzamide
CID 17391161
3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312234
3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 107808692
4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 80695700
4-chloro-3-(sulfamoylamino)benzenecarbothioamide
CID 114959203
2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide
CID 28880730

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide (CID 107808728) is 4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide is NC(=S)c1ccc(NS(=O)(=O)c2ccccc2Br)c(Cl)c1.
What is the InChIKey of 4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide?
The InChIKey is JUKFHWGRKUPSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2S2/c14-9-3-1-2-4-12(9)21(18,19)17-11-6-5-8(13(16)20)7-10(11)15/h1-7,17H,(H2,16,20).
What are the key properties of 4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide?
4-[(2-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-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 107808728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).