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

C21H23N3O3S — CID 7137023

IUPAC1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea
SMILESCOc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)Nc3ccccc3C)cc12
InChIInChI=1S/C21H23N3O3S/c1-13-6-4-5-7-16(13)23-21(28)22-11-10-14-12-15-17(26-2)8-9-18(27-3)19(15)24-20(14)25/h4-9,12H,10-11H2,1-3H3,(H,24,25)(H2,22,23,28)
InChIKeyGUTMZTXPVPAMCE-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.38
Rot. Bonds6

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

1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea (PubChem CID 7137023) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea
PubChem CID7137023
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea
SMILESCOc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)Nc3ccccc3C)cc12
InChIInChI=1S/C21H23N3O3S/c1-13-6-4-5-7-16(13)23-21(28)22-11-10-14-12-15-17(26-2)8-9-18(27-3)19(15)24-20(14)25/h4-9,12H,10-11H2,1-3H3,(H,24,25)(H2,22,23,28)
InChIKeyGUTMZTXPVPAMCE-UHFFFAOYSA-N
XLogP3.38
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 16798357
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
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea
CID 7136958
N-[2-(8-methoxy-5-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylpropanamide
CID 110602465
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-(8-methoxy-5-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyphenyl)propanamide
CID 110602477
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-phenylbutanamide
CID 4605558
1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136994
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 3304752

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea (CID 7137023) is 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea is COc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)Nc3ccccc3C)cc12.
What is the InChIKey of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea?
The InChIKey is GUTMZTXPVPAMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-6-4-5-7-16(13)23-21(28)22-11-10-14-12-15-17(26-2)8-9-18(27-3)19(15)24-20(14)25/h4-9,12H,10-11H2,1-3H3,(H,24,25)(H2,22,23,28).
What are the key properties of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea?
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea has a molecular weight of 397.50 g/mol, XLogP of 3.38, 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-methylphenyl)thiourea is sourced from PubChem (CID 7137023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).