4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide

C13H12ClN3O2S2 — CID 80695700

IUPAC4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide
SMILESCc1ncccc1NS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C13H12ClN3O2S2/c1-8-11(3-2-6-16-8)17-21(18,19)12-7-9(13(15)20)4-5-10(12)14/h2-7,17H,1H3,(H2,15,20)
InChIKeyYMQFAIBFGYEYOM-UHFFFAOYSA-N
MW341.85 g/mol
LogP2.48
Rot. Bonds4

About 4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide

4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide (PubChem CID 80695700) has the molecular formula C13H12ClN3O2S2 and a molecular weight of 341.85 g/mol. Its IUPAC name is 4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide
PubChem CID80695700
Molecular FormulaC13H12ClN3O2S2
Molecular Weight341.85 g/mol
Exact Mass341.01
IUPAC Name4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide
SMILESCc1ncccc1NS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C13H12ClN3O2S2/c1-8-11(3-2-6-16-8)17-21(18,19)12-7-9(13(15)20)4-5-10(12)14/h2-7,17H,1H3,(H2,15,20)
InChIKeyYMQFAIBFGYEYOM-UHFFFAOYSA-N
XLogP2.48
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 52.48
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-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80694028
4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80695158
3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide
CID 80694565
3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 107808689
3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide
CID 106997501
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide
CID 103414697
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
3-amino-2,5-dimethyl-N-(2-methyl-3-pyridinyl)benzenesulfonamide
CID 79889757
4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808728
3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106277456
4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
CID 80704139
3-methyl-4-[(3-methyl-4-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 106998225

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide (CID 80695700) is 4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide is Cc1ncccc1NS(=O)(=O)c1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is YMQFAIBFGYEYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S2/c1-8-11(3-2-6-16-8)17-21(18,19)12-7-9(13(15)20)4-5-10(12)14/h2-7,17H,1H3,(H2,15,20).
What are the key properties of 4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide?
4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 341.85 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 80695700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).