1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea

C24H36N4OS — CID 58708187

IUPAC1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea
SMILESO=C(c1ccc(NC(=S)NCCN2CCCCC2)cc1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H36N4OS/c29-23(28-17-6-8-19-7-2-3-9-22(19)28)20-10-12-21(13-11-20)26-24(30)25-14-18-27-15-4-1-5-16-27/h10-13,19,22H,1-9,14-18H2,(H2,25,26,30)/t19-,22-/m0/s1
InChIKeyVYTBTOQIFSGRME-UGKGYDQZSA-N
MW428.65 g/mol
LogP4.25
Rot. Bonds5

About 1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea

1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea (PubChem CID 58708187) has the molecular formula C24H36N4OS and a molecular weight of 428.65 g/mol. Its IUPAC name is 1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea
PubChem CID58708187
Molecular FormulaC24H36N4OS
Molecular Weight428.65 g/mol
Exact Mass428.26
IUPAC Name1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea
SMILESO=C(c1ccc(NC(=S)NCCN2CCCCC2)cc1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H36N4OS/c29-23(28-17-6-8-19-7-2-3-9-22(19)28)20-10-12-21(13-11-20)26-24(30)25-14-18-27-15-4-1-5-16-27/h10-13,19,22H,1-9,14-18H2,(H2,25,26,30)/t19-,22-/m0/s1
InChIKeyVYTBTOQIFSGRME-UGKGYDQZSA-N
XLogP4.25
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea with MolForge

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Related Compounds

1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea
CID 142925414
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea
CID 87154059
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 58707786
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
CID 82752954
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]pyridine-2-carboxamide
CID 142925398
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide
CID 11539479
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-methylsulfonylbenzamide
CID 11553986
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea?
The IUPAC name of 1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea (CID 58708187) is 1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea.
What is the SMILES notation for 1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea?
The canonical SMILES for 1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea is O=C(c1ccc(NC(=S)NCCN2CCCCC2)cc1)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea?
The InChIKey is VYTBTOQIFSGRME-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H36N4OS/c29-23(28-17-6-8-19-7-2-3-9-22(19)28)20-10-12-21(13-11-20)26-24(30)25-14-18-27-15-4-1-5-16-27/h10-13,19,22H,1-9,14-18H2,(H2,25,26,30)/t19-,22-/m0/s1.
What are the key properties of 1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea?
1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea has a molecular weight of 428.65 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-(2-piperidin-1-ylethyl)thiourea is sourced from PubChem (CID 58708187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).