1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea

C22H25N3O3S — CID 3174101

About 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea

1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea (PubChem CID 3174101) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
• PubChem CID: 3174101
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
• SMILES: COc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)Nc3cccc(C)c3)cc2c1
• InChI: InChI=1S/C22H25N3O3S/c1-15-5-3-6-18(11-15)23-22(29)25(9-4-10-26)14-17-12-16-13-19(28-2)7-8-20(16)24-21(17)27/h3,5-8,11-13,26H,4,9-10,14H2,1-2H3,(H,23,29)(H,24,27)
• InChIKey: WGCXSYXFWDDRQN-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?

The IUPAC name of 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea (CID 3174101) is 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea.

What is the SMILES notation for 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?

The canonical SMILES for 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea is COc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)Nc3cccc(C)c3)cc2c1.

What is the InChIKey of 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?

The InChIKey is WGCXSYXFWDDRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-5-3-6-18(11-15)23-22(29)25(9-4-10-26)14-17-12-16-13-19(28-2)7-8-20(16)24-21(17)27/h3,5-8,11-13,26H,4,9-10,14H2,1-2H3,(H,23,29)(H,24,27).

What are the key properties of 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?

1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea has a molecular weight of 411.53 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 3174101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).