3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C25H31ClN4OS — CID 3172724

About 3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3172724) has the molecular formula C25H31ClN4OS and a molecular weight of 471.07 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 3172724
• Molecular Formula: C25H31ClN4OS
• Molecular Weight: 471.07 g/mol
• Exact Mass: 470.19
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1
• InChI: InChI=1S/C25H31ClN4OS/c1-5-29(6-2)10-11-30(25(32)27-22-9-7-8-21(26)15-22)16-20-14-19-13-17(3)12-18(4)23(19)28-24(20)31/h7-9,12-15H,5-6,10-11,16H2,1-4H3,(H,27,32)(H,28,31)
• InChIKey: KQHZTWVBGXBHAH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 51.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.07
LogP ≤ 5	5.34
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 3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3172724) is 3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

What is the SMILES notation for 3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1cccc(Cl)c1.

What is the InChIKey of 3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The InChIKey is KQHZTWVBGXBHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4OS/c1-5-29(6-2)10-11-30(25(32)27-22-9-7-8-21(26)15-22)16-20-14-19-13-17(3)12-18(4)23(19)28-24(20)31/h7-9,12-15H,5-6,10-11,16H2,1-4H3,(H,27,32)(H,28,31).

What are the key properties of 3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 471.07 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3172724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).