1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea

C26H34N4OS — CID 3185880

About 1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea

1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea (PubChem CID 3185880) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
• PubChem CID: 3185880
• Molecular Formula: C26H34N4OS
• Molecular Weight: 450.65 g/mol
• Exact Mass: 450.25
• IUPAC Name: 1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
• SMILES: CCN(CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1
• InChI: InChI=1S/C26H34N4OS/c1-5-29(6-2)14-7-15-30(26(32)27-23-12-9-19(3)10-13-23)18-22-17-21-11-8-20(4)16-24(21)28-25(22)31/h8-13,16-17H,5-7,14-15,18H2,1-4H3,(H,27,32)(H,28,31)
• InChIKey: YVNAYGYJRHUTCN-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 51.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.65
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?

The IUPAC name of 1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea (CID 3185880) is 1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea.

What is the SMILES notation for 1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?

The canonical SMILES for 1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea is CCN(CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1.

What is the InChIKey of 1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?

The InChIKey is YVNAYGYJRHUTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-5-29(6-2)14-7-15-30(26(32)27-23-12-9-19(3)10-13-23)18-22-17-21-11-8-20(4)16-24(21)28-25(22)31/h8-13,16-17H,5-7,14-15,18H2,1-4H3,(H,27,32)(H,28,31).

What are the key properties of 1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?

1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea has a molecular weight of 450.65 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 3185880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).