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

C14H19N3OS — CID 46227906

IUPACN-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
SMILESCCNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIInChI=1S/C14H19N3OS/c1-2-15-14(19)17-13(12-8-5-9-18-12)10-6-3-4-7-11(10)16-17/h5,8-9,13,16H,2-4,6-7H2,1H3,(H,15,19)
InChIKeyQGPMLMREOAIHHL-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.86
Rot. Bonds2

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

N-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide (PubChem CID 46227906) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide.

Molecular Properties

Compound NameN-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
PubChem CID46227906
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC NameN-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
SMILESCCNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIInChI=1S/C14H19N3OS/c1-2-15-14(19)17-13(12-8-5-9-18-12)10-6-3-4-7-11(10)16-17/h5,8-9,13,16H,2-4,6-7H2,1H3,(H,15,19)
InChIKeyQGPMLMREOAIHHL-UHFFFAOYSA-N
XLogP2.86
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.86
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 N-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The IUPAC name of N-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide (CID 46227906) is N-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide.
What is the SMILES notation for N-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The canonical SMILES for N-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide is CCNC(=S)N1NC2=C(CCCC2)C1c1ccco1.
What is the InChIKey of N-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The InChIKey is QGPMLMREOAIHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-2-15-14(19)17-13(12-8-5-9-18-12)10-6-3-4-7-11(10)16-17/h5,8-9,13,16H,2-4,6-7H2,1H3,(H,15,19).
What are the key properties of N-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
N-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide has a molecular weight of 277.39 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide is sourced from PubChem (CID 46227906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).