methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate

C7H10N4O4S2 — CID 79499037

IUPACmethyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C7H10N4O4S2/c1-15-5(12)3-17(13,14)11-7-4(6(8)16)2-9-10-7/h2H,3H2,1H3,(H2,8,16)(H2,9,10,11)
InChIKeyWPAICNHNOXQANH-UHFFFAOYSA-N
MW278.32 g/mol
LogP-1.04
Rot. Bonds5

About methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate

methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate (PubChem CID 79499037) has the molecular formula C7H10N4O4S2 and a molecular weight of 278.32 g/mol. Its IUPAC name is methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate
PubChem CID79499037
Molecular FormulaC7H10N4O4S2
Molecular Weight278.32 g/mol
Exact Mass278.01
IUPAC Namemethyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C7H10N4O4S2/c1-15-5(12)3-17(13,14)11-7-4(6(8)16)2-9-10-7/h2H,3H2,1H3,(H2,8,16)(H2,9,10,11)
InChIKeyWPAICNHNOXQANH-UHFFFAOYSA-N
XLogP-1.04
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate?
The IUPAC name of methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate (CID 79499037) is methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate?
The canonical SMILES for methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate is COC(=O)CS(=O)(=O)Nc1[nH]ncc1C(N)=S.
What is the InChIKey of methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate?
The InChIKey is WPAICNHNOXQANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O4S2/c1-15-5(12)3-17(13,14)11-7-4(6(8)16)2-9-10-7/h2H,3H2,1H3,(H2,8,16)(H2,9,10,11).
What are the key properties of methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate?
methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate has a molecular weight of 278.32 g/mol, XLogP of -1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-carbamothioyl-1H-pyrazol-5-yl)sulfamoyl]acetate is sourced from PubChem (CID 79499037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).