methyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate

C9H12N4O4S — CID 139076626

IUPACmethyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)NC(=S)Nc1cc(C(=O)OC)[nH]n1
InChIInChI=1S/C9H12N4O4S/c1-3-17-9(15)11-8(18)10-6-4-5(12-13-6)7(14)16-2/h4H,3H2,1-2H3,(H3,10,11,12,13,15,18)
InChIKeySJYOTLHDWUATLD-UHFFFAOYSA-N
MW272.29 g/mol
LogP0.64
Rot. Bonds3

About methyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate

methyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate (PubChem CID 139076626) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is methyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate
PubChem CID139076626
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Namemethyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)NC(=S)Nc1cc(C(=O)OC)[nH]n1
InChIInChI=1S/C9H12N4O4S/c1-3-17-9(15)11-8(18)10-6-4-5(12-13-6)7(14)16-2/h4H,3H2,1-2H3,(H3,10,11,12,13,15,18)
InChIKeySJYOTLHDWUATLD-UHFFFAOYSA-N
XLogP0.64
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.64
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 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate (CID 139076626) is methyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate is CCOC(=O)NC(=S)Nc1cc(C(=O)OC)[nH]n1.
What is the InChIKey of methyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate?
The InChIKey is SJYOTLHDWUATLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S/c1-3-17-9(15)11-8(18)10-6-4-5(12-13-6)7(14)16-2/h4H,3H2,1-2H3,(H3,10,11,12,13,15,18).
What are the key properties of methyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate?
methyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate has a molecular weight of 272.29 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethoxycarbonylcarbamothioylamino)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 139076626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).