1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea

C20H20FN3O3S — CID 7137035

IUPAC1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
SMILESCOc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)Nc3ccc(F)cc3)cc12
InChIInChI=1S/C20H20FN3O3S/c1-26-16-7-8-17(27-2)18-15(16)11-12(19(25)24-18)9-10-22-20(28)23-14-5-3-13(21)4-6-14/h3-8,11H,9-10H2,1-2H3,(H,24,25)(H2,22,23,28)
InChIKeyZVGQBJDEFVTKOL-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea

1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea (PubChem CID 7137035) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
PubChem CID7137035
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
SMILESCOc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)Nc3ccc(F)cc3)cc12
InChIInChI=1S/C20H20FN3O3S/c1-26-16-7-8-17(27-2)18-15(16)11-12(19(25)24-18)9-10-22-20(28)23-14-5-3-13(21)4-6-14/h3-8,11H,9-10H2,1-2H3,(H,24,25)(H2,22,23,28)
InChIKeyZVGQBJDEFVTKOL-UHFFFAOYSA-N
XLogP3.21
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea
CID 7080770
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea
CID 7137023
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 16798357
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]propanamide
CID 5070810
2-chloro-N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 7136765
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
CID 7136945
1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136994
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 5197848
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea
CID 7136958
1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136962
4-bromo-N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 3497039
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3,4-diethoxybenzamide
CID 5223437

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea (CID 7137035) is 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea is COc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)Nc3ccc(F)cc3)cc12.
What is the InChIKey of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is ZVGQBJDEFVTKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-26-16-7-8-17(27-2)18-15(16)11-12(19(25)24-18)9-10-22-20(28)23-14-5-3-13(21)4-6-14/h3-8,11H,9-10H2,1-2H3,(H,24,25)(H2,22,23,28).
What are the key properties of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea?
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 401.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 7137035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).