1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea

C23H35N3O3S — CID 117094796

IUPAC1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(CCO)CC2CC3CC(C)CC(C)C3NC2=O)cc1
InChIInChI=1S/C23H35N3O3S/c1-4-29-20-7-5-19(6-8-20)24-23(30)26(9-10-27)14-18-13-17-12-15(2)11-16(3)21(17)25-22(18)28/h5-8,15-18,21,27H,4,9-14H2,1-3H3,(H,24,30)(H,25,28)
InChIKeyZBKIJOPEKZERMD-UHFFFAOYSA-N
MW433.62 g/mol
LogP3.26
Rot. Bonds7

About 1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea

1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea (PubChem CID 117094796) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is 1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea
PubChem CID117094796
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC Name1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(CCO)CC2CC3CC(C)CC(C)C3NC2=O)cc1
InChIInChI=1S/C23H35N3O3S/c1-4-29-20-7-5-19(6-8-20)24-23(30)26(9-10-27)14-18-13-17-12-15(2)11-16(3)21(17)25-22(18)28/h5-8,15-18,21,27H,4,9-14H2,1-3H3,(H,24,30)(H,25,28)
InChIKeyZBKIJOPEKZERMD-UHFFFAOYSA-N
XLogP3.26
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea (CID 117094796) is 1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea is CCOc1ccc(NC(=S)N(CCO)CC2CC3CC(C)CC(C)C3NC2=O)cc1.
What is the InChIKey of 1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea?
The InChIKey is ZBKIJOPEKZERMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3S/c1-4-29-20-7-5-19(6-8-20)24-23(30)26(9-10-27)14-18-13-17-12-15(2)11-16(3)21(17)25-22(18)28/h5-8,15-18,21,27H,4,9-14H2,1-3H3,(H,24,30)(H,25,28).
What are the key properties of 1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea?
1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea has a molecular weight of 433.62 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 117094796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).