N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide

C11H12N4O2S — CID 1224898

IUPACN-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(=S)NCc1ccco1
InChIInChI=1S/C11H12N4O2S/c1-15-9(4-5-13-15)10(16)14-11(18)12-7-8-3-2-6-17-8/h2-6H,7H2,1H3,(H2,12,14,16,18)
InChIKeyAQIUKLHIXWWCSD-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.82
Rot. Bonds3

About N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide

N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide (PubChem CID 1224898) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide
PubChem CID1224898
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC NameN-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(=S)NCc1ccco1
InChIInChI=1S/C11H12N4O2S/c1-15-9(4-5-13-15)10(16)14-11(18)12-7-8-3-2-6-17-8/h2-6H,7H2,1H3,(H2,12,14,16,18)
InChIKeyAQIUKLHIXWWCSD-UHFFFAOYSA-N
XLogP0.82
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
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 N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide (CID 1224898) is N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NC(=S)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide?
The InChIKey is AQIUKLHIXWWCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-15-9(4-5-13-15)10(16)14-11(18)12-7-8-3-2-6-17-8/h2-6H,7H2,1H3,(H2,12,14,16,18).
What are the key properties of N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide?
N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide has a molecular weight of 264.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethylcarbamothioyl)-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1224898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).