1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea

C20H21N3OS — CID 100744577

IUPAC1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)N[C@H](C)c2ccccc2C)c2cccnc12
InChIInChI=1S/C20H21N3OS/c1-13-7-4-5-8-15(13)14(2)22-20(25)23-17-10-11-18(24-3)19-16(17)9-6-12-21-19/h4-12,14H,1-3H3,(H2,22,23,25)/t14-/m1/s1
InChIKeyAJOKZOLRQPIUIM-CQSZACIVSA-N
MW351.48 g/mol
LogP4.60
Rot. Bonds4

About 1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea

1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea (PubChem CID 100744577) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea
PubChem CID100744577
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)N[C@H](C)c2ccccc2C)c2cccnc12
InChIInChI=1S/C20H21N3OS/c1-13-7-4-5-8-15(13)14(2)22-20(25)23-17-10-11-18(24-3)19-16(17)9-6-12-21-19/h4-12,14H,1-3H3,(H2,22,23,25)/t14-/m1/s1
InChIKeyAJOKZOLRQPIUIM-CQSZACIVSA-N
XLogP4.60
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.60
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-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100747914
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100733406
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100734726
1-(2-methoxyethyl)-3-(8-methoxyquinolin-5-yl)thiourea
CID 100584118
1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100618098
1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 100596129
1-(2-ethoxyphenyl)-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133207092
1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100750159
N-(8-methoxyquinolin-5-yl)-3-methylbutanamide
CID 26823099
(2R)-2-(3,4-dimethylphenoxy)-N-(8-methoxyquinolin-5-yl)propanamide
CID 26823081

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea (CID 100744577) is 1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea is COc1ccc(NC(=S)N[C@H](C)c2ccccc2C)c2cccnc12.
What is the InChIKey of 1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea?
The InChIKey is AJOKZOLRQPIUIM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-7-4-5-8-15(13)14(2)22-20(25)23-17-10-11-18(24-3)19-16(17)9-6-12-21-19/h4-12,14H,1-3H3,(H2,22,23,25)/t14-/m1/s1.
What are the key properties of 1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea?
1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea has a molecular weight of 351.48 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 100744577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).