4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide

C13H16N4O2S2 — CID 63303204

IUPAC4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
SMILESCn1nccc1CNS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H16N4O2S2/c1-17-12(6-7-15-17)8-16-21(18,19)9-10-2-4-11(5-3-10)13(14)20/h2-7,16H,8-9H2,1H3,(H2,14,20)
InChIKeyMRDYPPPIHCGOOP-UHFFFAOYSA-N
MW324.43 g/mol
LogP0.67
Rot. Bonds6

About 4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide

4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide (PubChem CID 63303204) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
PubChem CID63303204
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
SMILESCn1nccc1CNS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H16N4O2S2/c1-17-12(6-7-15-17)8-16-21(18,19)9-10-2-4-11(5-3-10)13(14)20/h2-7,16H,8-9H2,1H3,(H2,14,20)
InChIKeyMRDYPPPIHCGOOP-UHFFFAOYSA-N
XLogP0.67
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.67
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-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide
CID 79203528
4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 106399440
3-[(2-methylpyrazol-3-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597314
4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 64530384
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
4-[(2-methylpyrazol-3-yl)methylsulfamoyl]butanoic acid
CID 63302413
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
CID 63004382
4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide
CID 83141703
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112
4-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111956227
2-amino-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 63302579

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide (CID 63303204) is 4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide is Cn1nccc1CNS(=O)(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide?
The InChIKey is MRDYPPPIHCGOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-17-12(6-7-15-17)8-16-21(18,19)9-10-2-4-11(5-3-10)13(14)20/h2-7,16H,8-9H2,1H3,(H2,14,20).
What are the key properties of 4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide?
4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide has a molecular weight of 324.43 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 63303204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).