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

C17H23N3O4S — CID 7080770

IUPAC1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O
InChIInChI=1S/C17H23N3O4S/c1-22-9-8-19-17(25)18-7-6-11-10-12-13(23-2)4-5-14(24-3)15(12)20-16(11)21/h4-5,10H,6-9H2,1-3H3,(H,20,21)(H2,18,19,25)
InChIKeyUUZBPQCXDJKCPJ-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.20
Rot. Bonds8

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

1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea (PubChem CID 7080770) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea
PubChem CID7080770
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O
InChIInChI=1S/C17H23N3O4S/c1-22-9-8-19-17(25)18-7-6-11-10-12-13(23-2)4-5-14(24-3)15(12)20-16(11)21/h4-5,10H,6-9H2,1-3H3,(H,20,21)(H2,18,19,25)
InChIKeyUUZBPQCXDJKCPJ-UHFFFAOYSA-N
XLogP1.20
TPSA84.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-fluorophenyl)thiourea
CID 7137035
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methylphenyl)thiourea
CID 7137023
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 16798357
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]propanamide
CID 5070810
2-chloro-N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 7136765
4-bromo-N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 3497039
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 5197848
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3,4-diethoxybenzamide
CID 5223437
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-4-nitrobenzamide
CID 4163483
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-phenylbutanamide
CID 4605558
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea
CID 7136958
2-(3,4-dimethylphenoxy)-N-[2-(8-methoxy-5-methyl-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 110414437

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea (CID 7080770) is 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O.
What is the InChIKey of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is UUZBPQCXDJKCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-22-9-8-19-17(25)18-7-6-11-10-12-13(23-2)4-5-14(24-3)15(12)20-16(11)21/h4-5,10H,6-9H2,1-3H3,(H,20,21)(H2,18,19,25).
What are the key properties of 1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea?
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 365.46 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-methoxyethyl)thiourea is sourced from PubChem (CID 7080770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).