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

C13H17N3OS — CID 46227905

IUPAC3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
SMILESCNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIInChI=1S/C13H17N3OS/c1-14-13(18)16-12(11-7-4-8-17-11)9-5-2-3-6-10(9)15-16/h4,7-8,12,15H,2-3,5-6H2,1H3,(H,14,18)
InChIKeyKYJGZBFCLPEGEX-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.47
Rot. Bonds1

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

3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide (PubChem CID 46227905) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
PubChem CID46227905
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
SMILESCNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIInChI=1S/C13H17N3OS/c1-14-13(18)16-12(11-7-4-8-17-11)9-5-2-3-6-10(9)15-16/h4,7-8,12,15H,2-3,5-6H2,1H3,(H,14,18)
InChIKeyKYJGZBFCLPEGEX-UHFFFAOYSA-N
XLogP2.47
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.47
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

4-(2-furanyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
CID 2748280
3-(Furan-2-yl)-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
CID 46227904
Methyl 4-(2-furyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
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-propyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
CID 46227912
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
N-[2-(1-cyclohexen-1-yl)ethyl]-N'-(2-furylmethyl)thiourea
CID 2210389
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-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The IUPAC name of 3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide (CID 46227905) is 3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide.
What is the SMILES notation for 3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The canonical SMILES for 3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide is CNC(=S)N1NC2=C(CCCC2)C1c1ccco1.
What is the InChIKey of 3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
The InChIKey is KYJGZBFCLPEGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-14-13(18)16-12(11-7-4-8-17-11)9-5-2-3-6-10(9)15-16/h4,7-8,12,15H,2-3,5-6H2,1H3,(H,14,18).
What are the key properties of 3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide?
3-(furan-2-yl)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide has a molecular weight of 263.37 g/mol, XLogP of 2.47, 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)-N-methyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide is sourced from PubChem (CID 46227905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).