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

C12H14N4O2S2 — CID 82872977

IUPAC3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCn1ccc(CNS(=O)(=O)c2cccc(C(N)=S)c2)n1
InChIInChI=1S/C12H14N4O2S2/c1-16-6-5-10(15-16)8-14-20(17,18)11-4-2-3-9(7-11)12(13)19/h2-7,14H,8H2,1H3,(H2,13,19)
InChIKeyOXOUSTIYKTWJBT-UHFFFAOYSA-N
MW310.40 g/mol
LogP0.53
Rot. Bonds5

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

3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 82872977) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID82872977
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC Name3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCn1ccc(CNS(=O)(=O)c2cccc(C(N)=S)c2)n1
InChIInChI=1S/C12H14N4O2S2/c1-16-6-5-10(15-16)8-14-20(17,18)11-4-2-3-9(7-11)12(13)19/h2-7,14H,8H2,1H3,(H2,13,19)
InChIKeyOXOUSTIYKTWJBT-UHFFFAOYSA-N
XLogP0.53
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.53
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-amino-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82881991
4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872668
3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82872695
4-(aminomethyl)-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82882484
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63330559
3-amino-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82881548
3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82872635
3-bromo-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 106546637
2-[(3-carbamothioylphenyl)sulfonylamino]-N-methylacetamide
CID 43310617
5-(aminomethyl)-N-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrole-3-sulfonamide
CID 106076457
3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide
CID 43552526

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide (CID 82872977) is 3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide is Cn1ccc(CNS(=O)(=O)c2cccc(C(N)=S)c2)n1.
What is the InChIKey of 3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is OXOUSTIYKTWJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S2/c1-16-6-5-10(15-16)8-14-20(17,18)11-4-2-3-9(7-11)12(13)19/h2-7,14H,8H2,1H3,(H2,13,19).
What are the key properties of 3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 310.40 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 82872977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).