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

C11H13N3OS — CID 171390668

IUPAC3-(furan-2-yl)-5-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide
SMILESC=CCC1=NN(C(N)=S)C(c2ccco2)C1
InChIInChI=1S/C11H13N3OS/c1-2-4-8-7-9(10-5-3-6-15-10)14(13-8)11(12)16/h2-3,5-6,9H,1,4,7H2,(H2,12,16)
InChIKeyXVAHBYPJFWBGCA-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.20
Rot. Bonds3

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

3-(furan-2-yl)-5-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 171390668) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(furan-2-yl)-5-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID171390668
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-(furan-2-yl)-5-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide
SMILESC=CCC1=NN(C(N)=S)C(c2ccco2)C1
InChIInChI=1S/C11H13N3OS/c1-2-4-8-7-9(10-5-3-6-15-10)14(13-8)11(12)16/h2-3,5-6,9H,1,4,7H2,(H2,12,16)
InChIKeyXVAHBYPJFWBGCA-UHFFFAOYSA-N
XLogP2.20
TPSA54.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.20
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-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(furan-2-yl)-5-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide (CID 171390668) is 3-(furan-2-yl)-5-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(furan-2-yl)-5-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(furan-2-yl)-5-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide is C=CCC1=NN(C(N)=S)C(c2ccco2)C1.
What is the InChIKey of 3-(furan-2-yl)-5-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is XVAHBYPJFWBGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-4-8-7-9(10-5-3-6-15-10)14(13-8)11(12)16/h2-3,5-6,9H,1,4,7H2,(H2,12,16).
What are the key properties of 3-(furan-2-yl)-5-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide?
3-(furan-2-yl)-5-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 235.31 g/mol, XLogP of 2.20, 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-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 171390668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).