2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide

C13H16N4O2S2 — CID 43547743

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide
SMILESCc1n[nH]c(C)c1NS(=O)(=O)Cc1ccccc1C(N)=S
InChIInChI=1S/C13H16N4O2S2/c1-8-12(9(2)16-15-8)17-21(18,19)7-10-5-3-4-6-11(10)13(14)20/h3-6,17H,7H2,1-2H3,(H2,14,20)(H,15,16)
InChIKeyFBMMOQIHLPMRQY-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.60
Rot. Bonds5

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide (PubChem CID 43547743) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide
PubChem CID43547743
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide
SMILESCc1n[nH]c(C)c1NS(=O)(=O)Cc1ccccc1C(N)=S
InChIInChI=1S/C13H16N4O2S2/c1-8-12(9(2)16-15-8)17-21(18,19)7-10-5-3-4-6-11(10)13(14)20/h3-6,17H,7H2,1-2H3,(H2,14,20)(H,15,16)
InChIKeyFBMMOQIHLPMRQY-UHFFFAOYSA-N
XLogP1.60
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide
CID 29294145
2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 63563743
2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 60808191
2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide
CID 28978442
2-[(2-carbamothioylphenyl)methylsulfonylamino]acetamide
CID 28518424
2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
CID 43310613
5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoyl]thiophene-2-carbothioamide
CID 106270396
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-hydroxybenzenesulfonamide
CID 81241328
2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61480569
2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 63960014
N-[(2-ethylphenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
CID 55066721
4-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 25046851

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide (CID 43547743) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide is Cc1n[nH]c(C)c1NS(=O)(=O)Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide?
The InChIKey is FBMMOQIHLPMRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-8-12(9(2)16-15-8)17-21(18,19)7-10-5-3-4-6-11(10)13(14)20/h3-6,17H,7H2,1-2H3,(H2,14,20)(H,15,16).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide has a molecular weight of 324.43 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 43547743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).