1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C24H26FN3O2S — CID 1133667

IUPAC1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(F)cc3)cc2c1
InChIInChI=1S/C24H26FN3O2S/c1-2-16-5-10-22-17(12-16)13-18(23(29)27-22)14-28(15-21-4-3-11-30-21)24(31)26-20-8-6-19(25)7-9-20/h5-10,12-13,21H,2-4,11,14-15H2,1H3,(H,26,31)(H,27,29)/t21-/m0/s1
InChIKeyNZFQIWYSOBXCRY-NRFANRHFSA-N
MW439.56 g/mol
LogP4.61
Rot. Bonds6

About 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1133667) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1133667
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(F)cc3)cc2c1
InChIInChI=1S/C24H26FN3O2S/c1-2-16-5-10-22-17(12-16)13-18(23(29)27-22)14-28(15-21-4-3-11-30-21)24(31)26-20-8-6-19(25)7-9-20/h5-10,12-13,21H,2-4,11,14-15H2,1H3,(H,26,31)(H,27,29)/t21-/m0/s1
InChIKeyNZFQIWYSOBXCRY-NRFANRHFSA-N
XLogP4.61
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.61
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

3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169356
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3170371
3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171179
3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1133671
3-(2,4-dimethylphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1141900
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1134254
3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169379
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1169368
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137375
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137373
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137364
3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171182

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1133667) is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(F)cc3)cc2c1.
What is the InChIKey of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is NZFQIWYSOBXCRY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-2-16-5-10-22-17(12-16)13-18(23(29)27-22)14-28(15-21-4-3-11-30-21)24(31)26-20-8-6-19(25)7-9-20/h5-10,12-13,21H,2-4,11,14-15H2,1H3,(H,26,31)(H,27,29)/t21-/m0/s1.
What are the key properties of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 439.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1133667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).