methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate

C8H12N4O4S2 — CID 79499035

IUPACmethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C8H12N4O4S2/c1-16-6(13)2-3-18(14,15)12-8-5(7(9)17)4-10-11-8/h4H,2-3H2,1H3,(H2,9,17)(H2,10,11,12)
InChIKeyXAYYLHPEEWSVTD-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.65
Rot. Bonds6

About methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate

methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate (PubChem CID 79499035) has the molecular formula C8H12N4O4S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate
PubChem CID79499035
Molecular FormulaC8H12N4O4S2
Molecular Weight292.34 g/mol
Exact Mass292.03
IUPAC Namemethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C8H12N4O4S2/c1-16-6(13)2-3-18(14,15)12-8-5(7(9)17)4-10-11-8/h4H,2-3H2,1H3,(H2,9,17)(H2,10,11,12)
InChIKeyXAYYLHPEEWSVTD-UHFFFAOYSA-N
XLogP-0.65
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate?
The IUPAC name of methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate (CID 79499035) is methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)Nc1[nH]ncc1C(N)=S.
What is the InChIKey of methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate?
The InChIKey is XAYYLHPEEWSVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S2/c1-16-6(13)2-3-18(14,15)12-8-5(7(9)17)4-10-11-8/h4H,2-3H2,1H3,(H2,9,17)(H2,10,11,12).
What are the key properties of methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate?
methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate has a molecular weight of 292.34 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate is sourced from PubChem (CID 79499035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).