2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide

C12H9BrClN3O2S2 — CID 64919830

IUPAC2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NS(=O)(=O)c1cncc(Br)c1
InChIInChI=1S/C12H9BrClN3O2S2/c13-7-3-9(6-16-5-7)21(18,19)17-11-4-8(14)1-2-10(11)12(15)20/h1-6,17H,(H2,15,20)
InChIKeyLQJDQJKEKMOSGJ-UHFFFAOYSA-N
MW406.71 g/mol
LogP2.93
Rot. Bonds4

About 2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide

2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide (PubChem CID 64919830) has the molecular formula C12H9BrClN3O2S2 and a molecular weight of 406.71 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide
PubChem CID64919830
Molecular FormulaC12H9BrClN3O2S2
Molecular Weight406.71 g/mol
Exact Mass404.90
IUPAC Name2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NS(=O)(=O)c1cncc(Br)c1
InChIInChI=1S/C12H9BrClN3O2S2/c13-7-3-9(6-16-5-7)21(18,19)17-11-4-8(14)1-2-10(11)12(15)20/h1-6,17H,(H2,15,20)
InChIKeyLQJDQJKEKMOSGJ-UHFFFAOYSA-N
XLogP2.93
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.71
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide
CID 64917258
4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 107799016
4-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 64918102
2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
CID 64917473
5-bromo-N-(3-fluoro-4-pyridinyl)pyridine-3-sulfonamide
CID 103943788
5-bromo-N-(3-bromo-2-hydroxyphenyl)pyridine-3-sulfonamide
CID 81496242
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
2-[(5-bromo-3-pyridinyl)sulfonylamino]-3-chlorobenzoic acid
CID 104933701
4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919996
5-bromo-N-methylpyridine-3-sulfonamide
CID 46738979
2-[(5-bromo-3-pyridinyl)sulfonylamino]benzenesulfonyl fluoride
CID 116814286

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide (CID 64919830) is 2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1NS(=O)(=O)c1cncc(Br)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide?
The InChIKey is LQJDQJKEKMOSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O2S2/c13-7-3-9(6-16-5-7)21(18,19)17-11-4-8(14)1-2-10(11)12(15)20/h1-6,17H,(H2,15,20).
What are the key properties of 2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide?
2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide has a molecular weight of 406.71 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 64919830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).