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

C9H14N4O4S2 — CID 79499252

IUPACethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C9H14N4O4S2/c1-2-17-7(14)3-4-19(15,16)13-9-6(8(10)18)5-11-12-9/h5H,2-4H2,1H3,(H2,10,18)(H2,11,12,13)
InChIKeyMOOWTEIYAAHRLA-UHFFFAOYSA-N
MW306.37 g/mol
LogP-0.26
Rot. Bonds7

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

ethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate (PubChem CID 79499252) has the molecular formula C9H14N4O4S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is ethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate
PubChem CID79499252
Molecular FormulaC9H14N4O4S2
Molecular Weight306.37 g/mol
Exact Mass306.05
IUPAC Nameethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C9H14N4O4S2/c1-2-17-7(14)3-4-19(15,16)13-9-6(8(10)18)5-11-12-9/h5H,2-4H2,1H3,(H2,10,18)(H2,11,12,13)
InChIKeyMOOWTEIYAAHRLA-UHFFFAOYSA-N
XLogP-0.26
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 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 ethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate (CID 79499252) is ethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)Nc1[nH]ncc1C(N)=S.
What is the InChIKey of ethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate?
The InChIKey is MOOWTEIYAAHRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S2/c1-2-17-7(14)3-4-19(15,16)13-9-6(8(10)18)5-11-12-9/h5H,2-4H2,1H3,(H2,10,18)(H2,11,12,13).
What are the key properties of ethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate?
ethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate has a molecular weight of 306.37 g/mol, XLogP of -0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]propanoate is sourced from PubChem (CID 79499252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).