3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C27H34N4O3S — CID 1141893

IUPAC3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(C)cc3C)cc2c1
InChIInChI=1S/C27H34N4O3S/c1-19-5-7-24(20(2)15-19)29-27(35)31(10-4-9-30-11-13-34-14-12-30)18-22-16-21-17-23(33-3)6-8-25(21)28-26(22)32/h5-8,15-17H,4,9-14,18H2,1-3H3,(H,28,32)(H,29,35)
InChIKeySSZIWNHDKUNFQT-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.07
Rot. Bonds8

About 3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 1141893) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID1141893
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(C)cc3C)cc2c1
InChIInChI=1S/C27H34N4O3S/c1-19-5-7-24(20(2)15-19)29-27(35)31(10-4-9-30-11-13-34-14-12-30)18-22-16-21-17-23(33-3)6-8-25(21)28-26(22)32/h5-8,15-17H,4,9-14,18H2,1-3H3,(H,28,32)(H,29,35)
InChIKeySSZIWNHDKUNFQT-UHFFFAOYSA-N
XLogP4.07
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1166274
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1137842
3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146454
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1141887
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1141876
methyl 2-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]benzoate
CID 1142021
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3172318
3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141340
3-(4-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3169729
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1137556
3-(2,4-dimethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1141870
3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1137810

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 1141893) is 3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(C)cc3C)cc2c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is SSZIWNHDKUNFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-19-5-7-24(20(2)15-19)29-27(35)31(10-4-9-30-11-13-34-14-12-30)18-22-16-21-17-23(33-3)6-8-25(21)28-26(22)32/h5-8,15-17H,4,9-14,18H2,1-3H3,(H,28,32)(H,29,35).
What are the key properties of 3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 494.66 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 1141893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).