1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea

C29H31N3O2S — CID 1375177

IUPAC1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C29H31N3O2S/c1-18-6-11-26(21(4)12-18)31-29(35)32(16-22-7-9-24(34-5)10-8-22)17-23-15-25-20(3)13-19(2)14-27(25)30-28(23)33/h6-15H,16-17H2,1-5H3,(H,30,33)(H,31,35)
InChIKeyFDHVPXCNMDINRV-UHFFFAOYSA-N
MW485.65 g/mol
LogP6.17
Rot. Bonds6

About 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 1375177) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID1375177
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C29H31N3O2S/c1-18-6-11-26(21(4)12-18)31-29(35)32(16-22-7-9-24(34-5)10-8-22)17-23-15-25-20(3)13-19(2)14-27(25)30-28(23)33/h6-15H,16-17H2,1-5H3,(H,30,33)(H,31,35)
InChIKeyFDHVPXCNMDINRV-UHFFFAOYSA-N
XLogP6.17
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 56.17
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

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3173903
3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141340
3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173911
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141207
1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 1462525
4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 3194044
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
CID 1458729
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140960
1-benzyl-3-(2,4-dimethylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175568
3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3174128
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134226
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 1375199

Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (CID 1375177) is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is FDHVPXCNMDINRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-18-6-11-26(21(4)12-18)31-29(35)32(16-22-7-9-24(34-5)10-8-22)17-23-15-25-20(3)13-19(2)14-27(25)30-28(23)33/h6-15H,16-17H2,1-5H3,(H,30,33)(H,31,35).
What are the key properties of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 485.65 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 1375177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).