4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide

C13H10BrClN2O2S2 — CID 107799016

IUPAC4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H10BrClN2O2S2/c14-8-1-6-11(13(16)20)12(7-8)17-21(18,19)10-4-2-9(15)3-5-10/h1-7,17H,(H2,16,20)
InChIKeyFIDOPPKLXZBIQI-UHFFFAOYSA-N
MW405.73 g/mol
LogP3.54
Rot. Bonds4

About 4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide

4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide (PubChem CID 107799016) has the molecular formula C13H10BrClN2O2S2 and a molecular weight of 405.73 g/mol. Its IUPAC name is 4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide
PubChem CID107799016
Molecular FormulaC13H10BrClN2O2S2
Molecular Weight405.73 g/mol
Exact Mass403.91
IUPAC Name4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H10BrClN2O2S2/c14-8-1-6-11(13(16)20)12(7-8)17-21(18,19)10-4-2-9(15)3-5-10/h1-7,17H,(H2,16,20)
InChIKeyFIDOPPKLXZBIQI-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-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027
2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 64919830
5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide
CID 62315608
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 64918102
5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614162
4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide
CID 64917258
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
4-bromo-2-(butylsulfonylamino)benzenecarbothioamide
CID 107798991
N-(5-bromo-2-carbamothioylphenyl)-4-chloro-2-hydroxybenzamide
CID 107798593
4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide
CID 107799023
2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
CID 64917473
4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide
CID 107799032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide (CID 107799016) is 4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide is NC(=S)c1ccc(Br)cc1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide?
The InChIKey is FIDOPPKLXZBIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2S2/c14-8-1-6-11(13(16)20)12(7-8)17-21(18,19)10-4-2-9(15)3-5-10/h1-7,17H,(H2,16,20).
What are the key properties of 4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide?
4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide 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-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 107799016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).