1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea

C22H25N3O3S — CID 7136994

IUPAC1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-13-5-6-15-11-16(21(26)25-20(15)14(13)2)9-10-23-22(29)24-17-7-8-18(27-3)19(12-17)28-4/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)(H2,23,24,29)
InChIKeyDBXONHJSPDQRGJ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.69
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea

1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea (PubChem CID 7136994) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
PubChem CID7136994
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-13-5-6-15-11-16(21(26)25-20(15)14(13)2)9-10-23-22(29)24-17-7-8-18(27-3)19(12-17)28-4/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)(H2,23,24,29)
InChIKeyDBXONHJSPDQRGJ-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'}

Analyze 1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]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-(4-chlorophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7137004
1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 16814996
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7137007
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea
CID 7136969
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 7137035
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylurea
CID 110326210
N-(3,4-dimethoxyphenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 110331152
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
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-(2-methylphenyl)thiourea
CID 7137023
(Z)-N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16814041
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methoxybenzamide
CID 16814032

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea (CID 7136994) is 1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea is COc1ccc(NC(=S)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The InChIKey is DBXONHJSPDQRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-13-5-6-15-11-16(21(26)25-20(15)14(13)2)9-10-23-22(29)24-17-7-8-18(27-3)19(12-17)28-4/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)(H2,23,24,29).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]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-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea is sourced from PubChem (CID 7136994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).