3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea

C25H34N4O2S — CID 3171420

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

3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea (PubChem CID 3171420) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
• PubChem CID: 3171420
• Molecular Formula: C25H34N4O2S
• Molecular Weight: 454.64 g/mol
• Exact Mass: 454.24
• IUPAC Name: 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
• SMILES: CCN(CC)CCCNC(=S)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
• InChI: InChI=1S/C25H34N4O2S/c1-5-28(6-2)11-8-10-26-25(32)29(17-22-9-7-12-31-22)16-21-15-20-14-18(3)13-19(4)23(20)27-24(21)30/h7,9,12-15H,5-6,8,10-11,16-17H2,1-4H3,(H,26,32)(H,27,30)
• InChIKey: YIOPGJBUAGKZRD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 64.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea?

The IUPAC name of 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea (CID 3171420) is 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea.

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

The canonical SMILES for 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea is CCN(CC)CCCNC(=S)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O.

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

The InChIKey is YIOPGJBUAGKZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-5-28(6-2)11-8-10-26-25(32)29(17-22-9-7-12-31-22)16-21-15-20-14-18(3)13-19(4)23(20)27-24(21)30/h7,9,12-15H,5-6,8,10-11,16-17H2,1-4H3,(H,26,32)(H,27,30).

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

3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea has a molecular weight of 454.64 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 3171420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).