1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea

C23H27N3O2S — CID 1141860

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c(C)c1
InChIInChI=1S/C23H27N3O2S/c1-14-5-8-20(17(4)11-14)24-23(29)26(9-10-27)13-18-12-19-15(2)6-7-16(3)21(19)25-22(18)28/h5-8,11-12,27H,9-10,13H2,1-4H3,(H,24,29)(H,25,28)
InChIKeyLGMMGIOHOMKJAZ-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.95
Rot. Bonds5

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea (PubChem CID 1141860) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea
PubChem CID1141860
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c(C)c1
InChIInChI=1S/C23H27N3O2S/c1-14-5-8-20(17(4)11-14)24-23(29)26(9-10-27)13-18-12-19-15(2)6-7-16(3)21(19)25-22(18)28/h5-8,11-12,27H,9-10,13H2,1-4H3,(H,24,29)(H,25,28)
InChIKeyLGMMGIOHOMKJAZ-UHFFFAOYSA-N
XLogP3.95
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea
CID 862204
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-(2-hydroxyethyl)thiourea
CID 3184484
1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea
CID 3177018
3-(2,4-dimethylphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3174131
3-(2,4-dimethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1141870
3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
CID 1138139
3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138287
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1375177
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1141887
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 1141938
3-(hydroxymethyl)-5,8-dimethyl-1H-quinolin-2-one
CID 865117
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-hydroxyethyl)thiourea
CID 3171087

Frequently Asked Questions

What is the IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea (CID 1141860) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea is Cc1ccc(NC(=S)N(CCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c(C)c1.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea?
The InChIKey is LGMMGIOHOMKJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-14-5-8-20(17(4)11-14)24-23(29)26(9-10-27)13-18-12-19-15(2)6-7-16(3)21(19)25-22(18)28/h5-8,11-12,27H,9-10,13H2,1-4H3,(H,24,29)(H,25,28).
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea has a molecular weight of 409.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 1141860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).