1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide

C12H15N5O2S — CID 978242

IUPAC1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)NCc2ccco2)c1C(N)=O
InChIInChI=1S/C12H15N5O2S/c1-2-17-10(11(13)18)9(7-15-17)16-12(20)14-6-8-4-3-5-19-8/h3-5,7H,2,6H2,1H3,(H2,13,18)(H2,14,16,20)
InChIKeyWVRAOHXLZAXNGV-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.08
Rot. Bonds5

About 1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide

1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide (PubChem CID 978242) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide
PubChem CID978242
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)NCc2ccco2)c1C(N)=O
InChIInChI=1S/C12H15N5O2S/c1-2-17-10(11(13)18)9(7-15-17)16-12(20)14-6-8-4-3-5-19-8/h3-5,7H,2,6H2,1H3,(H2,13,18)(H2,14,16,20)
InChIKeyWVRAOHXLZAXNGV-UHFFFAOYSA-N
XLogP1.08
TPSA98.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide (CID 978242) is 1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide is CCn1ncc(NC(=S)NCc2ccco2)c1C(N)=O.
What is the InChIKey of 1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide?
The InChIKey is WVRAOHXLZAXNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-2-17-10(11(13)18)9(7-15-17)16-12(20)14-6-8-4-3-5-19-8/h3-5,7H,2,6H2,1H3,(H2,13,18)(H2,14,16,20).
What are the key properties of 1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide?
1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide has a molecular weight of 293.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(furan-2-ylmethylcarbamothioylamino)pyrazole-5-carboxamide is sourced from PubChem (CID 978242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).