4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide

C12H13ClN4O2S2 — CID 82872668

IUPAC4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCn1ccc(CNS(=O)(=O)c2cc(C(N)=S)ccc2Cl)n1
InChIInChI=1S/C12H13ClN4O2S2/c1-17-5-4-9(16-17)7-15-21(18,19)11-6-8(12(14)20)2-3-10(11)13/h2-6,15H,7H2,1H3,(H2,14,20)
InChIKeyRYJDKFXVKXPTMI-UHFFFAOYSA-N
MW344.85 g/mol
LogP1.19
Rot. Bonds5

About 4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide

4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 82872668) has the molecular formula C12H13ClN4O2S2 and a molecular weight of 344.85 g/mol. Its IUPAC name is 4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID82872668
Molecular FormulaC12H13ClN4O2S2
Molecular Weight344.85 g/mol
Exact Mass344.02
IUPAC Name4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCn1ccc(CNS(=O)(=O)c2cc(C(N)=S)ccc2Cl)n1
InChIInChI=1S/C12H13ClN4O2S2/c1-17-5-4-9(16-17)7-15-21(18,19)11-6-8(12(14)20)2-3-10(11)13/h2-6,15H,7H2,1H3,(H2,14,20)
InChIKeyRYJDKFXVKXPTMI-UHFFFAOYSA-N
XLogP1.19
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872977
3-amino-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82881548
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80695861
3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106277456
3-bromo-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 106546637
5-amino-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82882897
2,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 22207747
4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
CID 80704800
4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide
CID 80704137
2,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 22207740
4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide
CID 83017427
2,5-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]benzenesulfonamide
CID 22207837

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide (CID 82872668) is 4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide is Cn1ccc(CNS(=O)(=O)c2cc(C(N)=S)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is RYJDKFXVKXPTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S2/c1-17-5-4-9(16-17)7-15-21(18,19)11-6-8(12(14)20)2-3-10(11)13/h2-6,15H,7H2,1H3,(H2,14,20).
What are the key properties of 4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 344.85 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 82872668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).