1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea

C23H26FN3O2S — CID 3171343

IUPAC1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C23H26FN3O2S/c1-15-4-7-18-12-19(22(28)26-21(18)16(15)2)14-27(23(30)25-10-11-29-3)13-17-5-8-20(24)9-6-17/h4-9,12H,10-11,13-14H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyRGZHUFBEBCJKIE-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.81
Rot. Bonds7

About 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea (PubChem CID 3171343) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea
PubChem CID3171343
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C23H26FN3O2S/c1-15-4-7-18-12-19(22(28)26-21(18)16(15)2)14-27(23(30)25-10-11-29-3)13-17-5-8-20(24)9-6-17/h4-9,12H,10-11,13-14H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyRGZHUFBEBCJKIE-UHFFFAOYSA-N
XLogP3.81
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea with MolForge

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Launch Full Analysis

Related Compounds

N-(7,8-Dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-phenethyl-acetamide
CID 855653
1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 1136804
3-Benzyl-1-(3-dimethylamino-propyl)-1-(7,8-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-urea
CID 645692
3-Cyclohexyl-1-(7,8-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-1-(3-morpholin-4-yl-propyl)-urea
CID 645866
3-Cyclohexyl-1-(5,8-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-1-(tetrahydro-furan-2-ylmethyl)-urea
CID 651996
3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(4-morpholinyl)propyl]urea
CID 653893
1-(5,7-Dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-(4-fluoro-phenyl)-1-(2-hydroxy-ethyl)-urea
CID 654416
1-(6,7-Dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-(2-fluoro-phenyl)-1-(2-morpholin-4-yl-ethyl)-urea
CID 654681
1-(5,8-Dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-(4-fluoro-phenyl)-1-(2-pyrrolidin-1-yl-ethyl)-urea
CID 654873
1-Cyclohexyl-3-[(5,7-dimethyl-2-oxo-1H-quinolin-3-YL)methyl]-3-(2-hydroxyethyl)urea
CID 1138141
N-[(4-fluorophenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-4-morpholinecarboxamide
CID 1459283
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylthiourea
CID 3171144

Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea (CID 3171343) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O.
What is the InChIKey of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is RGZHUFBEBCJKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-15-4-7-18-12-19(22(28)26-21(18)16(15)2)14-27(23(30)25-10-11-29-3)13-17-5-8-20(24)9-6-17/h4-9,12H,10-11,13-14H2,1-3H3,(H,25,30)(H,26,28).
What are the key properties of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea?
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 427.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 3171343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).