3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide

C12H15N3OS — CID 171390677

IUPAC3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESC=C(C)CC1=NN(C(N)=S)C(c2ccco2)C1
InChIInChI=1S/C12H15N3OS/c1-8(2)6-9-7-10(11-4-3-5-16-11)15(14-9)12(13)17/h3-5,10H,1,6-7H2,2H3,(H2,13,17)
InChIKeyUYWKJVFVRQCEJW-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.59
Rot. Bonds3

About 3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide

3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 171390677) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID171390677
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESC=C(C)CC1=NN(C(N)=S)C(c2ccco2)C1
InChIInChI=1S/C12H15N3OS/c1-8(2)6-9-7-10(11-4-3-5-16-11)15(14-9)12(13)17/h3-5,10H,1,6-7H2,2H3,(H2,13,17)
InChIKeyUYWKJVFVRQCEJW-UHFFFAOYSA-N
XLogP2.59
TPSA54.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide (CID 171390677) is 3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide is C=C(C)CC1=NN(C(N)=S)C(c2ccco2)C1.
What is the InChIKey of 3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is UYWKJVFVRQCEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8(2)6-9-7-10(11-4-3-5-16-11)15(14-9)12(13)17/h3-5,10H,1,6-7H2,2H3,(H2,13,17).
What are the key properties of 3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide?
3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 249.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-(2-methylprop-2-enyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 171390677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).