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

C15H21N3OS — CID 46227912

IUPAC3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
SMILESCCCNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIInChI=1S/C15H21N3OS/c1-2-9-16-15(20)18-14(13-8-5-10-19-13)11-6-3-4-7-12(11)17-18/h5,8,10,14,17H,2-4,6-7,9H2,1H3,(H,16,20)
InChIKeyAVWJOTJTXMDSPW-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.25
Rot. Bonds3

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

3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide (PubChem CID 46227912) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
PubChem CID46227912
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
SMILESCCCNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIInChI=1S/C15H21N3OS/c1-2-9-16-15(20)18-14(13-8-5-10-19-13)11-6-3-4-7-12(11)17-18/h5,8,10,14,17H,2-4,6-7,9H2,1H3,(H,16,20)
InChIKeyAVWJOTJTXMDSPW-UHFFFAOYSA-N
XLogP3.25
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide with MolForge

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Related Compounds

Ethyl 4-(furan-2-yl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2748280
3-(Furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
CID 46227904
methyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3123319
propan-2-yl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2748282
(S)-Syaf030
CID 7052992
3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
CID 46227933
5-butanoyl-4-(furan-2-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 162673763
1-[2-(Cyclohexen-1-yl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 2210389
3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
CID 46227905
N-ethyl-3-(furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
CID 46227906
propyl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2748281
propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7052991

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The IUPAC name of 3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide (CID 46227912) is 3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide.
What is the SMILES notation for 3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The canonical SMILES for 3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide is CCCNC(=S)N1NC2=C(CCCC2)C1c1ccco1.
What is the InChIKey of 3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The InChIKey is AVWJOTJTXMDSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-2-9-16-15(20)18-14(13-8-5-10-19-13)11-6-3-4-7-12(11)17-18/h5,8,10,14,17H,2-4,6-7,9H2,1H3,(H,16,20).
What are the key properties of 3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
3-(furan-2-yl)-N-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide has a molecular weight of 291.42 g/mol, XLogP of 3.25, 3 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-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide is sourced from PubChem (CID 46227912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).