1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea

C28H28FN3O2S — CID 3171830

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1
InChIInChI=1S/C28H28FN3O2S/c1-4-34-24-13-11-23(12-14-24)30-28(35)32(16-20-7-9-22(29)10-8-20)17-21-15-25-18(2)5-6-19(3)26(25)31-27(21)33/h5-15H,4,16-17H2,1-3H3,(H,30,35)(H,31,33)
InChIKeyDJMYFIIQDZSFCM-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.08
Rot. Bonds7

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea (PubChem CID 3171830) has the molecular formula C28H28FN3O2S and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
PubChem CID3171830
Molecular FormulaC28H28FN3O2S
Molecular Weight489.62 g/mol
Exact Mass489.19
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1
InChIInChI=1S/C28H28FN3O2S/c1-4-34-24-13-11-23(12-14-24)30-28(35)32(16-20-7-9-22(29)10-8-20)17-21-15-25-18(2)5-6-19(3)26(25)31-27(21)33/h5-15H,4,16-17H2,1-3H3,(H,30,35)(H,31,33)
InChIKeyDJMYFIIQDZSFCM-UHFFFAOYSA-N
XLogP6.08
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1136822
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea
CID 1136688
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3171788
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-(2-hydroxyethyl)thiourea
CID 3184484
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1136706
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
CID 3171834
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40605362
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141215
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea
CID 1175201
1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1133569
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173921
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134226

Frequently Asked Questions

What is the IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea (CID 3171830) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea is CCOc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is DJMYFIIQDZSFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2S/c1-4-34-24-13-11-23(12-14-24)30-28(35)32(16-20-7-9-22(29)10-8-20)17-21-15-25-18(2)5-6-19(3)26(25)31-27(21)33/h5-15H,4,16-17H2,1-3H3,(H,30,35)(H,31,33).
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 489.62 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 3171830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).