1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea

C22H24FN3OS — CID 1375040

IUPAC1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C22H24FN3OS/c1-4-24-22(28)26(12-16-5-7-19(23)8-6-16)13-18-11-17-10-14(2)9-15(3)20(17)25-21(18)27/h5-11H,4,12-13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyXCEAAZOFRQFBBP-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.18
Rot. Bonds5

About 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea (PubChem CID 1375040) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea
PubChem CID1375040
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C22H24FN3OS/c1-4-24-22(28)26(12-16-5-7-19(23)8-6-16)13-18-11-17-10-14(2)9-15(3)20(17)25-21(18)27/h5-11H,4,12-13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyXCEAAZOFRQFBBP-UHFFFAOYSA-N
XLogP4.18
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea
CID 3173997
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
CID 1453837
3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141128
1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171409
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171425
3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171334
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171433
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 1141938
3-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 110331560
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133999
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
CID 3171834
1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134277

Frequently Asked Questions

What is the IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea (CID 1375040) is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea is CCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is XCEAAZOFRQFBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-4-24-22(28)26(12-16-5-7-19(23)8-6-16)13-18-11-17-10-14(2)9-15(3)20(17)25-21(18)27/h5-11H,4,12-13H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea?
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 397.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 1375040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).