1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea

C24H29N3O3S — CID 3177226

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea
SMILESCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C24H29N3O3S/c1-5-25-24(31)27(10-9-17-8-6-7-16(2)11-17)15-19-12-18-13-21(29-3)22(30-4)14-20(18)26-23(19)28/h6-8,11-14H,5,9-10,15H2,1-4H3,(H,25,31)(H,26,28)
InChIKeyOFBZUEOKLQTIBY-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.79
Rot. Bonds8

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea (PubChem CID 3177226) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea
PubChem CID3177226
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea
SMILESCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C24H29N3O3S/c1-5-25-24(31)27(10-9-17-8-6-7-16(2)11-17)15-19-12-18-13-21(29-3)22(30-4)14-20(18)26-23(19)28/h6-8,11-14H,5,9-10,15H2,1-4H3,(H,25,31)(H,26,28)
InChIKeyOFBZUEOKLQTIBY-UHFFFAOYSA-N
XLogP3.79
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea (CID 3177226) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea is CCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea?
The InChIKey is OFBZUEOKLQTIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-5-25-24(31)27(10-9-17-8-6-7-16(2)11-17)15-19-12-18-13-21(29-3)22(30-4)14-20(18)26-23(19)28/h6-8,11-14H,5,9-10,15H2,1-4H3,(H,25,31)(H,26,28).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea has a molecular weight of 439.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[2-(3-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 3177226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).