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

C16H22N2S — CID 102726420

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H22N2S/c17-16(19)13-8-2-4-10-15(13)18-11-5-7-12-6-1-3-9-14(12)18/h2,4,8,10,12,14H,1,3,5-7,9,11H2,(H2,17,19)/t12-,14-/m1/s1
InChIKeyGUPXAURKPHAUQW-TZMCWYRMSA-N
MW274.43 g/mol
LogP3.48
Rot. Bonds2

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

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide (PubChem CID 102726420) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide
PubChem CID102726420
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H22N2S/c17-16(19)13-8-2-4-10-15(13)18-11-5-7-12-6-1-3-9-14(12)18/h2,4,8,10,12,14H,1,3,5-7,9,11H2,(H2,17,19)/t12-,14-/m1/s1
InChIKeyGUPXAURKPHAUQW-TZMCWYRMSA-N
XLogP3.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76928015
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-methylbenzenecarbothioamide
CID 62302263
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide
CID 63083734
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide
CID 102726457
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935053
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-bromo-3-fluorobenzenecarbothioamide
CID 107535460
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one
CID 102726715
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide
CID 107108357
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305590
2-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzoic acid
CID 115545694
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-aminobenzoic acid
CID 115544942
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
CID 62948305

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide (CID 102726420) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide is NC(=S)c1ccccc1N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide?
The InChIKey is GUPXAURKPHAUQW-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H22N2S/c17-16(19)13-8-2-4-10-15(13)18-11-5-7-12-6-1-3-9-14(12)18/h2,4,8,10,12,14H,1,3,5-7,9,11H2,(H2,17,19)/t12-,14-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide has a molecular weight of 274.43 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 102726420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).