4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide

C16H23N3S — CID 102726478

IUPAC4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(CN2CCC[C@H]3CCCC[C@H]32)ccn1
InChIInChI=1S/C16H23N3S/c17-16(20)14-10-12(7-8-18-14)11-19-9-3-5-13-4-1-2-6-15(13)19/h7-8,10,13,15H,1-6,9,11H2,(H2,17,20)/t13-,15-/m1/s1
InChIKeyQHQDFDSQBUSOHR-UKRRQHHQSA-N
MW289.45 g/mol
LogP2.87
Rot. Bonds3

About 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide

4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide (PubChem CID 102726478) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide
PubChem CID102726478
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(CN2CCC[C@H]3CCCC[C@H]32)ccn1
InChIInChI=1S/C16H23N3S/c17-16(20)14-10-12(7-8-18-14)11-19-9-3-5-13-4-1-2-6-15(13)19/h7-8,10,13,15H,1-6,9,11H2,(H2,17,20)/t13-,15-/m1/s1
InChIKeyQHQDFDSQBUSOHR-UKRRQHHQSA-N
XLogP2.87
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
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 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide (CID 102726478) is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide is NC(=S)c1cc(CN2CCC[C@H]3CCCC[C@H]32)ccn1.
What is the InChIKey of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide?
The InChIKey is QHQDFDSQBUSOHR-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H23N3S/c17-16(20)14-10-12(7-8-18-14)11-19-9-3-5-13-4-1-2-6-15(13)19/h7-8,10,13,15H,1-6,9,11H2,(H2,17,20)/t13-,15-/m1/s1.
What are the key properties of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide?
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide has a molecular weight of 289.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 102726478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).