1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea

C24H20FN3O3S — CID 11236257

IUPAC1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)Nc4ccc(F)cc4)cc3)c2cc1OC
InChIInChI=1S/C24H20FN3O3S/c1-29-22-13-19-20(14-23(22)30-2)26-12-11-21(19)31-18-9-7-17(8-10-18)28-24(32)27-16-5-3-15(25)4-6-16/h3-14H,1-2H3,(H2,27,28,32)
InChIKeyCHXXFDZXNXYYOB-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.99
Rot. Bonds6

About 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea

1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea (PubChem CID 11236257) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea
PubChem CID11236257
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)Nc4ccc(F)cc4)cc3)c2cc1OC
InChIInChI=1S/C24H20FN3O3S/c1-29-22-13-19-20(14-23(22)30-2)26-12-11-21(19)31-18-9-7-17(8-10-18)28-24(32)27-16-5-3-15(25)4-6-16/h3-14H,1-2H3,(H2,27,28,32)
InChIKeyCHXXFDZXNXYYOB-UHFFFAOYSA-N
XLogP5.99
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea (CID 11236257) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea is COc1cc2nccc(Oc3ccc(NC(=S)Nc4ccc(F)cc4)cc3)c2cc1OC.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is CHXXFDZXNXYYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-29-22-13-19-20(14-23(22)30-2)26-12-11-21(19)31-18-9-7-17(8-10-18)28-24(32)27-16-5-3-15(25)4-6-16/h3-14H,1-2H3,(H2,27,28,32).
What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea?
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 449.51 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 11236257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).