4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide

C12H10ClN3O2S2 — CID 28893727

IUPAC4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C12H10ClN3O2S2/c13-9-3-6-11(15-7-9)16-20(17,18)10-4-1-8(2-5-10)12(14)19/h1-7H,(H2,14,19)(H,15,16)
InChIKeyPMSNBRZGPDEEOJ-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.17
Rot. Bonds4

About 4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide

4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide (PubChem CID 28893727) has the molecular formula C12H10ClN3O2S2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide
PubChem CID28893727
Molecular FormulaC12H10ClN3O2S2
Molecular Weight327.82 g/mol
Exact Mass326.99
IUPAC Name4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C12H10ClN3O2S2/c13-9-3-6-11(15-7-9)16-20(17,18)10-4-1-8(2-5-10)12(14)19/h1-7H,(H2,14,19)(H,15,16)
InChIKeyPMSNBRZGPDEEOJ-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

4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919996
4-[(5-chloro-2-pyridinyl)sulfamoyl]benzoic acid
CID 6463370
3,4-dichloro-N-(5-chloro-2-pyridinyl)benzenesulfonamide
CID 74229116
N-(5-chloro-2-pyridinyl)-3,4-difluorobenzenesulfonamide
CID 19683191
4-chloro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 759580
4-chloro-N-[5-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide
CID 82343403
4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 30053774
3-chloro-N-(5-chloro-2-pyridinyl)-4-cyanobenzenesulfonamide
CID 115619551
4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312387
4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide
CID 29052014
4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 61470137
6-[(3-chloro-4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 61317579

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide (CID 28893727) is 4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide is NC(=S)c1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is PMSNBRZGPDEEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S2/c13-9-3-6-11(15-7-9)16-20(17,18)10-4-1-8(2-5-10)12(14)19/h1-7H,(H2,14,19)(H,15,16).
What are the key properties of 4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide?
4-[(5-chloro-2-pyridinyl)sulfamoyl]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-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 28893727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).