1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea

C28H37N5O2S — CID 46248019

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

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea (PubChem CID 46248019) has the molecular formula C28H37N5O2S and a molecular weight of 507.70 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea.

Molecular Properties

• Compound Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
• PubChem CID: 46248019
• Molecular Formula: C28H37N5O2S
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.27
• IUPAC Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
• SMILES: CCOc1ccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1OCC
• InChI: InChI=1S/C28H37N5O2S/c1-5-34-25-10-7-21(18-26(25)35-6-2)11-12-29-28(36)30-22-8-9-24-23(19-22)20(3)17-27(31-24)33-15-13-32(4)14-16-33/h7-10,17-19H,5-6,11-16H2,1-4H3,(H2,29,30,36)
• InChIKey: HISINWPIEKKBQO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 61.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?

The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea (CID 46248019) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea.

What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?

The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea is CCOc1ccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1OCC.

What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?

The InChIKey is HISINWPIEKKBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S/c1-5-34-25-10-7-21(18-26(25)35-6-2)11-12-29-28(36)30-22-8-9-24-23(19-22)20(3)17-27(31-24)33-15-13-32(4)14-16-33/h7-10,17-19H,5-6,11-16H2,1-4H3,(H2,29,30,36).

What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea has a molecular weight of 507.70 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea is sourced from PubChem (CID 46248019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).