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

C18H19N3OS — CID 46227933

IUPAC3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
SMILESS=C(Nc1ccccc1)N1NC2=C(CCCC2)C1c1ccco1
InChIInChI=1S/C18H19N3OS/c23-18(19-13-7-2-1-3-8-13)21-17(16-11-6-12-22-16)14-9-4-5-10-15(14)20-21/h1-3,6-8,11-12,17,20H,4-5,9-10H2,(H,19,23)
InChIKeyKFJULWOMXXXCAC-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.37
Rot. Bonds2

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

3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide (PubChem CID 46227933) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
PubChem CID46227933
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
SMILESS=C(Nc1ccccc1)N1NC2=C(CCCC2)C1c1ccco1
InChIInChI=1S/C18H19N3OS/c23-18(19-13-7-2-1-3-8-13)21-17(16-11-6-12-22-16)14-9-4-5-10-15(14)20-21/h1-3,6-8,11-12,17,20H,4-5,9-10H2,(H,19,23)
InChIKeyKFJULWOMXXXCAC-UHFFFAOYSA-N
XLogP4.37
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The IUPAC name of 3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide (CID 46227933) is 3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide.
What is the SMILES notation for 3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The canonical SMILES for 3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide is S=C(Nc1ccccc1)N1NC2=C(CCCC2)C1c1ccco1.
What is the InChIKey of 3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The InChIKey is KFJULWOMXXXCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c23-18(19-13-7-2-1-3-8-13)21-17(16-11-6-12-22-16)14-9-4-5-10-15(14)20-21/h1-3,6-8,11-12,17,20H,4-5,9-10H2,(H,19,23).
What are the key properties of 3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide has a molecular weight of 325.44 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide is sourced from PubChem (CID 46227933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).