3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C20H20FN3O3S — CID 1137547

IUPAC3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCOc1ccc2cc(CN(CCO)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C20H20FN3O3S/c1-27-17-7-2-13-10-14(19(26)23-18(13)11-17)12-24(8-9-25)20(28)22-16-5-3-15(21)4-6-16/h2-7,10-11,25H,8-9,12H2,1H3,(H,22,28)(H,23,26)
InChIKeyMQSQPIXGMARGED-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.87
Rot. Bonds6

About 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1137547) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1137547
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCOc1ccc2cc(CN(CCO)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C20H20FN3O3S/c1-27-17-7-2-13-10-14(19(26)23-18(13)11-17)12-24(8-9-25)20(28)22-16-5-3-15(21)4-6-16/h2-7,10-11,25H,8-9,12H2,1H3,(H,22,28)(H,23,26)
InChIKeyMQSQPIXGMARGED-UHFFFAOYSA-N
XLogP2.87
TPSA77.59 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 ≤ 52.87
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

3-(4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 5014815
1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138315
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173921
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133612
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141215
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1137939
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea
CID 1149703
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea
CID 1133613
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134226
3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea
CID 1171804
1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374886

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1137547) is 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is COc1ccc2cc(CN(CCO)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is MQSQPIXGMARGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-27-17-7-2-13-10-14(19(26)23-18(13)11-17)12-24(8-9-25)20(28)22-16-5-3-15(21)4-6-16/h2-7,10-11,25H,8-9,12H2,1H3,(H,22,28)(H,23,26).
What are the key properties of 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 401.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1137547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).