1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea

C22H25N3O3S — CID 16798357

IUPAC1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCOc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)Nc3ccc(C)cc3C)cc12
InChIInChI=1S/C22H25N3O3S/c1-13-5-6-17(14(2)11-13)24-22(29)23-10-9-15-12-16-18(27-3)7-8-19(28-4)20(16)25-21(15)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)(H2,23,24,29)
InChIKeyAZRFJLMWAXQNRX-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.69
Rot. Bonds6

About 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea

1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 16798357) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID16798357
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCOc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)Nc3ccc(C)cc3C)cc12
InChIInChI=1S/C22H25N3O3S/c1-13-5-6-17(14(2)11-13)24-22(29)23-10-9-15-12-16-18(27-3)7-8-19(28-4)20(16)25-21(15)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)(H2,23,24,29)
InChIKeyAZRFJLMWAXQNRX-UHFFFAOYSA-N
XLogP3.69
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea
CID 7137023
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea
CID 7136958
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 7137035
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea
CID 7080770
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 5197848
2-chloro-N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 7136765
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]propanamide
CID 5070810
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 3304752
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
CID 7136945
N-[2-(8-methoxy-5-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylpropanamide
CID 110602465
1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136994
4-bromo-N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 3497039

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea (CID 16798357) is 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea is COc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)Nc3ccc(C)cc3C)cc12.
What is the InChIKey of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is AZRFJLMWAXQNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-13-5-6-17(14(2)11-13)24-22(29)23-10-9-15-12-16-18(27-3)7-8-19(28-4)20(16)25-21(15)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)(H2,23,24,29).
What are the key properties of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea?
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 411.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 16798357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).