1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C21H23N3O3S — CID 1374886

IUPAC1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCOc1ccc(NC(=S)N(CCO)Cc2cc3cccc(C)c3[nH]c2=O)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-4-3-5-15-12-16(20(26)23-19(14)15)13-24(10-11-25)21(28)22-17-6-8-18(27-2)9-7-17/h3-9,12,25H,10-11,13H2,1-2H3,(H,22,28)(H,23,26)
InChIKeyDPKCAJVNMLANCE-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.04
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1374886) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1374886
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCOc1ccc(NC(=S)N(CCO)Cc2cc3cccc(C)c3[nH]c2=O)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-4-3-5-15-12-16(20(26)23-19(14)15)13-24(10-11-25)21(28)22-17-6-8-18(27-2)9-7-17/h3-9,12,25H,10-11,13H2,1-2H3,(H,22,28)(H,23,26)
InChIKeyDPKCAJVNMLANCE-UHFFFAOYSA-N
XLogP3.04
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.04
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-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374885
3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374913
1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172691
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea
CID 1175201
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137547
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea
CID 1149703
1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1141067
3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1467390
3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171182
1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1157155
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-phenylthiourea
CID 1149700

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1374886) is 1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is COc1ccc(NC(=S)N(CCO)Cc2cc3cccc(C)c3[nH]c2=O)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is DPKCAJVNMLANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-4-3-5-15-12-16(20(26)23-19(14)15)13-24(10-11-25)21(28)22-17-6-8-18(27-2)9-7-17/h3-9,12,25H,10-11,13H2,1-2H3,(H,22,28)(H,23,26).
What are the key properties of 1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 397.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1374886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).