1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea

C23H26FN3O3S — CID 3172358

About 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea

1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 3172358) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
• PubChem CID: 3172358
• Molecular Formula: C23H26FN3O3S
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.17
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
• SMILES: COCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C23H26FN3O3S/c1-29-11-3-10-25-23(31)27(14-16-4-6-19(24)7-5-16)15-18-12-17-13-20(30-2)8-9-21(17)26-22(18)28/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,25,31)(H,26,28)
• InChIKey: RGBMQUKEIPRKEQ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	3.59
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 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea (CID 3172358) is 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?

The InChIKey is RGBMQUKEIPRKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-29-11-3-10-25-23(31)27(14-16-4-6-19(24)7-5-16)15-18-12-17-13-20(30-2)8-9-21(17)26-22(18)28/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,25,31)(H,26,28).

What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?

1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 443.54 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 3172358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).