2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide

C12H14N4O2S2 — CID 60808191

IUPAC2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide
SMILESCn1ccc(NS(=O)(=O)Cc2ccccc2C(N)=S)n1
InChIInChI=1S/C12H14N4O2S2/c1-16-7-6-11(14-16)15-20(17,18)8-9-4-2-3-5-10(9)12(13)19/h2-7H,8H2,1H3,(H2,13,19)(H,14,15)
InChIKeyUUWMJIVNLNRIIJ-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.00
Rot. Bonds5

About 2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide

2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide (PubChem CID 60808191) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide
PubChem CID60808191
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC Name2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide
SMILESCn1ccc(NS(=O)(=O)Cc2ccccc2C(N)=S)n1
InChIInChI=1S/C12H14N4O2S2/c1-16-7-6-11(14-16)15-20(17,18)8-9-4-2-3-5-10(9)12(13)19/h2-7H,8H2,1H3,(H2,13,19)(H,14,15)
InChIKeyUUWMJIVNLNRIIJ-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
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

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide
CID 43547743
2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide
CID 28978442
2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79185565
2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide
CID 29294145
2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 63563743
2-[(2-carbamothioylphenyl)methylsulfonylamino]acetamide
CID 28518424
1-[4-(aminomethyl)phenyl]-N-(1-methylpyrazol-3-yl)methanesulfonamide
CID 60807993
2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
CID 43310613
2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 63960014
1-methyl-3-(sulfamoylamino)pyrazole
CID 112573559
1-(4-cyanophenyl)-N-(1-methylpyrazol-3-yl)methanesulfonamide
CID 60703867
4-amino-2,6-dimethyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 79589626

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide (CID 60808191) is 2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide is Cn1ccc(NS(=O)(=O)Cc2ccccc2C(N)=S)n1.
What is the InChIKey of 2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide?
The InChIKey is UUWMJIVNLNRIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S2/c1-16-7-6-11(14-16)15-20(17,18)8-9-4-2-3-5-10(9)12(13)19/h2-7H,8H2,1H3,(H2,13,19)(H,14,15).
What are the key properties of 2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide?
2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide has a molecular weight of 310.40 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 60808191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).