3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide

C12H15N3OS — CID 46227904

IUPAC3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
SMILESNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIInChI=1S/C12H15N3OS/c13-12(17)15-11(10-6-3-7-16-10)8-4-1-2-5-9(8)14-15/h3,6-7,11,14H,1-2,4-5H2,(H2,13,17)
InChIKeyGXJVURRBUPFKPX-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.21
Rot. Bonds1

About 3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide

3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide (PubChem CID 46227904) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide.

Molecular Properties

Compound Name3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
PubChem CID46227904
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
SMILESNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIInChI=1S/C12H15N3OS/c13-12(17)15-11(10-6-3-7-16-10)8-4-1-2-5-9(8)14-15/h3,6-7,11,14H,1-2,4-5H2,(H2,13,17)
InChIKeyGXJVURRBUPFKPX-UHFFFAOYSA-N
XLogP2.21
TPSA54.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 2837425
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CID 171390668
CID 171390668
CID 171390677
CID 171390677
CID 12129294
CID 12129294
CID 12375869
CID 12375869
CID 12101569
CID 12101569
CID 22368332
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CID 142656855
CID 142656855

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The IUPAC name of 3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide (CID 46227904) is 3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide.
What is the SMILES notation for 3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The canonical SMILES for 3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide is NC(=S)N1NC2=C(CCCC2)C1c1ccco1.
What is the InChIKey of 3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The InChIKey is GXJVURRBUPFKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c13-12(17)15-11(10-6-3-7-16-10)8-4-1-2-5-9(8)14-15/h3,6-7,11,14H,1-2,4-5H2,(H2,13,17).
What are the key properties of 3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide has a molecular weight of 249.34 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide is sourced from PubChem (CID 46227904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).