1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea

C25H24N4OS — CID 3170301

IUPAC1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccccc3)cc2c1
InChIInChI=1S/C25H24N4OS/c1-2-18-10-11-23-20(13-18)14-21(24(30)28-23)17-29(16-19-7-6-12-26-15-19)25(31)27-22-8-4-3-5-9-22/h3-15H,2,16-17H2,1H3,(H,27,31)(H,28,30)
InChIKeyKTKAVOPYFPIQLF-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.88
Rot. Bonds6

About 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3170301) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3170301
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccccc3)cc2c1
InChIInChI=1S/C25H24N4OS/c1-2-18-10-11-23-20(13-18)14-21(24(30)28-23)17-29(16-19-7-6-12-26-15-19)25(31)27-22-8-4-3-5-9-22/h3-15H,2,16-17H2,1H3,(H,27,31)(H,28,30)
InChIKeyKTKAVOPYFPIQLF-UHFFFAOYSA-N
XLogP4.88
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.88
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-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1373668
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 1454936
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137283
3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 997287
3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1136871
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1149699
3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1137288
3-(4-ethoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3175616
1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
CID 1146285
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea
CID 1133613
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1134184
3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3174128

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea (CID 3170301) is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea is CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccccc3)cc2c1.
What is the InChIKey of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is KTKAVOPYFPIQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-2-18-10-11-23-20(13-18)14-21(24(30)28-23)17-29(16-19-7-6-12-26-15-19)25(31)27-22-8-4-3-5-9-22/h3-15H,2,16-17H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea?
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 428.56 g/mol, XLogP of 4.88, 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-phenyl-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3170301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).