1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea

C19H27N5OS — CID 5086192

IUPAC1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
SMILESCOCCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIInChI=1S/C19H27N5OS/c1-14-12-18(24-9-7-23(2)8-10-24)22-17-5-4-15(13-16(14)17)21-19(26)20-6-11-25-3/h4-5,12-13H,6-11H2,1-3H3,(H2,20,21,26)
InChIKeyIGSJJAQNZDDBFW-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.23
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea

1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea (PubChem CID 5086192) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
PubChem CID5086192
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
SMILESCOCCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIInChI=1S/C19H27N5OS/c1-14-12-18(24-9-7-23(2)8-10-24)22-17-5-4-15(13-16(14)17)21-19(26)20-6-11-25-3/h4-5,12-13H,6-11H2,1-3H3,(H2,20,21,26)
InChIKeyIGSJJAQNZDDBFW-UHFFFAOYSA-N
XLogP2.23
TPSA52.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea (CID 5086192) is 1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea is COCCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?
The InChIKey is IGSJJAQNZDDBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-14-12-18(24-9-7-23(2)8-10-24)22-17-5-4-15(13-16(14)17)21-19(26)20-6-11-25-3/h4-5,12-13H,6-11H2,1-3H3,(H2,20,21,26).
What are the key properties of 1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?
1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea has a molecular weight of 373.53 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea is sourced from PubChem (CID 5086192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).