1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea

C27H33FN4O2S — CID 3171981

IUPAC1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C27H33FN4O2S/c1-19-14-22-16-23(26(33)30-25(22)15-20(19)2)18-32(17-21-4-6-24(28)7-5-21)27(35)29-8-3-9-31-10-12-34-13-11-31/h4-7,14-16H,3,8-13,17-18H2,1-2H3,(H,29,35)(H,30,33)
InChIKeySEAVJERNYIFYMZ-UHFFFAOYSA-N
MW496.65 g/mol
LogP3.88
Rot. Bonds8

About 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3171981) has the molecular formula C27H33FN4O2S and a molecular weight of 496.65 g/mol. Its IUPAC name is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3171981
Molecular FormulaC27H33FN4O2S
Molecular Weight496.65 g/mol
Exact Mass496.23
IUPAC Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C27H33FN4O2S/c1-19-14-22-16-23(26(33)30-25(22)15-20(19)2)18-32(17-21-4-6-24(28)7-5-21)27(35)29-8-3-9-31-10-12-34-13-11-31/h4-7,14-16H,3,8-13,17-18H2,1-2H3,(H,29,35)(H,30,33)
InChIKeySEAVJERNYIFYMZ-UHFFFAOYSA-N
XLogP3.88
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175829
1-[(4-chlorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3184545
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 3170909
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3171912
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ylethyl)thiourea
CID 1136947
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3171923
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 3170320
1-[2-(3-methylphenyl)ethyl]-3-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176300
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1174913
1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 4662917
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1141876
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 3177139

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea (CID 3171981) is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea is Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C.
What is the InChIKey of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is SEAVJERNYIFYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2S/c1-19-14-22-16-23(26(33)30-25(22)15-20(19)2)18-32(17-21-4-6-24(28)7-5-21)27(35)29-8-3-9-31-10-12-34-13-11-31/h4-7,14-16H,3,8-13,17-18H2,1-2H3,(H,29,35)(H,30,33).
What are the key properties of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 496.65 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3171981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).