1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea

C23H27N3OS — CID 100747195

IUPAC1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCOc1ccc(NC(=S)N[C@H](c2ccc(C)cc2C)C(C)C)c2cccnc12
InChIInChI=1S/C23H27N3OS/c1-14(2)21(17-9-8-15(3)13-16(17)4)26-23(28)25-19-10-11-20(27-5)22-18(19)7-6-12-24-22/h6-14,21H,1-5H3,(H2,25,26,28)/t21-/m0/s1
InChIKeyJHLHTAUHFQXJKQ-NRFANRHFSA-N
MW393.56 g/mol
LogP5.54
Rot. Bonds5

About 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea

1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea (PubChem CID 100747195) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
PubChem CID100747195
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCOc1ccc(NC(=S)N[C@H](c2ccc(C)cc2C)C(C)C)c2cccnc12
InChIInChI=1S/C23H27N3OS/c1-14(2)21(17-9-8-15(3)13-16(17)4)26-23(28)25-19-10-11-20(27-5)22-18(19)7-6-12-24-22/h6-14,21H,1-5H3,(H2,25,26,28)/t21-/m0/s1
InChIKeyJHLHTAUHFQXJKQ-NRFANRHFSA-N
XLogP5.54
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.54
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-[1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 133218234
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100733406
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100747914
1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea
CID 100744577
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100734726
(2S)-N-(8-methoxyquinolin-5-yl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 35673294
1-(2-methoxyethyl)-3-(8-methoxyquinolin-5-yl)thiourea
CID 100584118
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746421
1-(8-methoxyquinolin-5-yl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100773012

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The IUPAC name of 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea (CID 100747195) is 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The canonical SMILES for 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea is COc1ccc(NC(=S)N[C@H](c2ccc(C)cc2C)C(C)C)c2cccnc12.
What is the InChIKey of 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The InChIKey is JHLHTAUHFQXJKQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-14(2)21(17-9-8-15(3)13-16(17)4)26-23(28)25-19-10-11-20(27-5)22-18(19)7-6-12-24-22/h6-14,21H,1-5H3,(H2,25,26,28)/t21-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea?
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea has a molecular weight of 393.56 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea is sourced from PubChem (CID 100747195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).