2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide

C13H10Br2N2O2S2 — CID 28880730

IUPAC2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1ccccc1NS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H10Br2N2O2S2/c14-8-5-6-10(15)12(7-8)21(18,19)17-11-4-2-1-3-9(11)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyGJKFHBHVDBLAPF-UHFFFAOYSA-N
MW450.18 g/mol
LogP3.65
Rot. Bonds4

About 2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide

2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide (PubChem CID 28880730) has the molecular formula C13H10Br2N2O2S2 and a molecular weight of 450.18 g/mol. Its IUPAC name is 2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide
PubChem CID28880730
Molecular FormulaC13H10Br2N2O2S2
Molecular Weight450.18 g/mol
Exact Mass447.86
IUPAC Name2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1ccccc1NS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H10Br2N2O2S2/c14-8-5-6-10(15)12(7-8)21(18,19)17-11-4-2-1-3-9(11)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyGJKFHBHVDBLAPF-UHFFFAOYSA-N
XLogP3.65
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.18
LogP ≤ 53.65
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

2-[(5-amino-2-bromophenyl)sulfonylamino]benzamide
CID 65206664
2-[(5-bromo-2-methylphenyl)sulfonylamino]benzamide
CID 17412326
2-[(2-bromophenyl)sulfonylamino]benzamide
CID 17391161
5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 82694519
5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82694314
2-[(2,5-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43236177
2,5-dibromo-N-(2-carbamothioylphenyl)benzamide
CID 114369521
2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29296828
2,5-dibromo-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2497166
N-(2-amino-4-bromophenyl)-2,5-dibromobenzenesulfonamide
CID 29008391
4-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027
2-(dimethylsulfamoylamino)benzenecarbothioamide
CID 28788437

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide (CID 28880730) is 2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide is NC(=S)c1ccccc1NS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide?
The InChIKey is GJKFHBHVDBLAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O2S2/c14-8-5-6-10(15)12(7-8)21(18,19)17-11-4-2-1-3-9(11)13(16)20/h1-7,17H,(H2,16,20).
What are the key properties of 2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide?
2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide has a molecular weight of 450.18 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 28880730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).