1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea

C22H25N3O4S — CID 1149703

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea
SMILESCOc1cc2cc(CN(CCO)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C22H25N3O4S/c1-14-4-6-17(7-5-14)23-22(30)25(8-9-26)13-16-10-15-11-19(28-2)20(29-3)12-18(15)24-21(16)27/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,23,30)(H,24,27)
InChIKeyULTRRAMLMFJWDT-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.05
Rot. Bonds7

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea (PubChem CID 1149703) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea
PubChem CID1149703
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea
SMILESCOc1cc2cc(CN(CCO)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C22H25N3O4S/c1-14-4-6-17(7-5-14)23-22(30)25(8-9-26)13-16-10-15-11-19(28-2)20(29-3)12-18(15)24-21(16)27/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,23,30)(H,24,27)
InChIKeyULTRRAMLMFJWDT-UHFFFAOYSA-N
XLogP3.05
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-phenylthiourea
CID 1149700
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1375383
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-phenylthiourea
CID 1150024
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133612
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea
CID 3177257
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea
CID 1150008
3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176883
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea
CID 3177246
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-[2-(dimethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1166152
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140960

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea (CID 1149703) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea is COc1cc2cc(CN(CCO)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea?
The InChIKey is ULTRRAMLMFJWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14-4-6-17(7-5-14)23-22(30)25(8-9-26)13-16-10-15-11-19(28-2)20(29-3)12-18(15)24-21(16)27/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,23,30)(H,24,27).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea has a molecular weight of 427.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 1149703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).