3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide

C15H22N4S — CID 82747575

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(N2CCC3CCCCC32)c(C(N)=S)c1C
InChIInChI=1S/C15H22N4S/c1-9-10(2)17-18-15(13(9)14(16)20)19-8-7-11-5-3-4-6-12(11)19/h11-12H,3-8H2,1-2H3,(H2,16,20)
InChIKeyPZNSMGKRVRDYBK-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.50
Rot. Bonds2

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 82747575) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID82747575
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(N2CCC3CCCCC32)c(C(N)=S)c1C
InChIInChI=1S/C15H22N4S/c1-9-10(2)17-18-15(13(9)14(16)20)19-8-7-11-5-3-4-6-12(11)19/h11-12H,3-8H2,1-2H3,(H2,16,20)
InChIKeyPZNSMGKRVRDYBK-UHFFFAOYSA-N
XLogP2.50
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide with MolForge

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Related Compounds

3-[Ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 55008801
5,6-Dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 61098464
5,6-Dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 61606262
3-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61606539
5,6-Dimethyl-3-[propyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 61606635
5,6-Dimethyl-3-[3-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbothioamide
CID 65536294
5,6-Dimethyl-3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide
CID 65537064
5,6-Dimethyl-3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carbothioamide
CID 65538417
5,6-Diethyl-3-[ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 80511003
5,6-Diethyl-3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide
CID 80511683
5,6-Diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 80512201
3-(6-Fluoro-2,3-dihydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
CID 103495681

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide (CID 82747575) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(N2CCC3CCCCC32)c(C(N)=S)c1C.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is PZNSMGKRVRDYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-9-10(2)17-18-15(13(9)14(16)20)19-8-7-11-5-3-4-6-12(11)19/h11-12H,3-8H2,1-2H3,(H2,16,20).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 290.44 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 82747575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).