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

C22H25N3OS — CID 100733406

IUPAC1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(OC)c2ncccc12)c1ccc(C)cc1C
InChIInChI=1S/C22H25N3OS/c1-5-18(16-9-8-14(2)13-15(16)3)24-22(27)25-19-10-11-20(26-4)21-17(19)7-6-12-23-21/h6-13,18H,5H2,1-4H3,(H2,24,25,27)/t18-/m0/s1
InChIKeyCVUQEZVXABBDQJ-SFHVURJKSA-N
MW379.53 g/mol
LogP5.30
Rot. Bonds5

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

1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea (PubChem CID 100733406) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
PubChem CID100733406
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(OC)c2ncccc12)c1ccc(C)cc1C
InChIInChI=1S/C22H25N3OS/c1-5-18(16-9-8-14(2)13-15(16)3)24-22(27)25-19-10-11-20(26-4)21-17(19)7-6-12-23-21/h6-13,18H,5H2,1-4H3,(H2,24,25,27)/t18-/m0/s1
InChIKeyCVUQEZVXABBDQJ-SFHVURJKSA-N
XLogP5.30
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.30
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)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100747195
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100734726
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-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100732266
(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-(2,4-dimethylphenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100744632
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2,5-dimethylphenyl)thiourea
CID 100733459
2-ethyl-N-(8-methoxyquinolin-5-yl)butanamide
CID 26823136
1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100689105

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The IUPAC name of 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea (CID 100733406) is 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The canonical SMILES for 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea is CC[C@H](NC(=S)Nc1ccc(OC)c2ncccc12)c1ccc(C)cc1C.
What is the InChIKey of 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The InChIKey is CVUQEZVXABBDQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-5-18(16-9-8-14(2)13-15(16)3)24-22(27)25-19-10-11-20(26-4)21-17(19)7-6-12-23-21/h6-13,18H,5H2,1-4H3,(H2,24,25,27)/t18-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea?
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea has a molecular weight of 379.53 g/mol, XLogP of 5.30, 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)propyl]-3-(8-methoxyquinolin-5-yl)thiourea is sourced from PubChem (CID 100733406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).