4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide

C12H10ClN3O2S2 — CID 64917258

IUPAC4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NS(=O)(=O)c1cccnc1
InChIInChI=1S/C12H10ClN3O2S2/c13-8-3-4-10(12(14)19)11(6-8)16-20(17,18)9-2-1-5-15-7-9/h1-7,16H,(H2,14,19)
InChIKeyJFBSEQCSRKANDF-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.17
Rot. Bonds4

About 4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide

4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide (PubChem CID 64917258) has the molecular formula C12H10ClN3O2S2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide
PubChem CID64917258
Molecular FormulaC12H10ClN3O2S2
Molecular Weight327.82 g/mol
Exact Mass326.99
IUPAC Name4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NS(=O)(=O)c1cccnc1
InChIInChI=1S/C12H10ClN3O2S2/c13-8-3-4-10(12(14)19)11(6-8)16-20(17,18)9-2-1-5-15-7-9/h1-7,16H,(H2,14,19)
InChIKeyJFBSEQCSRKANDF-UHFFFAOYSA-N
XLogP2.17
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.17
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

2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 64919830
N-(2,5-dichlorophenyl)pyridine-3-sulfonamide
CID 16638548
3-(pyridin-3-ylsulfonylamino)pyridine-4-carboxamide
CID 56807069
4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 107799016
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyridine-3-sulfonamide
CID 81279894
N-(5-amino-2-fluorophenyl)pyridine-3-sulfonamide
CID 24707183
2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
CID 64917473
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 64918102
4-chloro-N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10386667
N-(3,6-dichloroquinoxalin-2-yl)pyridine-3-sulfonamide
CID 142780141
4-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027
4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide
CID 114815307

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide (CID 64917258) is 4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1NS(=O)(=O)c1cccnc1.
What is the InChIKey of 4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide?
The InChIKey is JFBSEQCSRKANDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S2/c13-8-3-4-10(12(14)19)11(6-8)16-20(17,18)9-2-1-5-15-7-9/h1-7,16H,(H2,14,19).
What are the key properties of 4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide?
4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide has a molecular weight of 327.82 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 64917258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).