1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea

C23H27N3O3S — CID 3192145

IUPAC1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CC(C)O)C(=S)Nc3ccc(C)cc3)cc2c1
InChIInChI=1S/C23H27N3O3S/c1-4-29-20-9-10-21-17(12-20)11-18(22(28)25-21)14-26(13-16(3)27)23(30)24-19-7-5-15(2)6-8-19/h5-12,16,27H,4,13-14H2,1-3H3,(H,24,30)(H,25,28)
InChIKeyCVFHXYNFZJOKKF-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.82
Rot. Bonds7

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea (PubChem CID 3192145) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea
PubChem CID3192145
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CC(C)O)C(=S)Nc3ccc(C)cc3)cc2c1
InChIInChI=1S/C23H27N3O3S/c1-4-29-20-9-10-21-17(12-20)11-18(22(28)25-21)14-26(13-16(3)27)23(30)24-19-7-5-15(2)6-8-19/h5-12,16,27H,4,13-14H2,1-3H3,(H,24,30)(H,25,28)
InChIKeyCVFHXYNFZJOKKF-UHFFFAOYSA-N
XLogP3.82
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176883
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137364
1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3174059
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137283
1-[2-(dimethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1166152
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)thiourea
CID 3171891
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1137939
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140960
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)urea
CID 1430887
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 3172035
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137375

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea (CID 3192145) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea is CCOc1ccc2[nH]c(=O)c(CN(CC(C)O)C(=S)Nc3ccc(C)cc3)cc2c1.
What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea?
The InChIKey is CVFHXYNFZJOKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-29-20-9-10-21-17(12-20)11-18(22(28)25-21)14-26(13-16(3)27)23(30)24-19-7-5-15(2)6-8-19/h5-12,16,27H,4,13-14H2,1-3H3,(H,24,30)(H,25,28).
What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea?
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea has a molecular weight of 425.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 3192145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).