1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea

C27H24FN3O3S — CID 1136822

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea (PubChem CID 1136822) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
• PubChem CID: 1136822
• Molecular Formula: C27H24FN3O3S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.15
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(F)cc3)cc12
• InChI: InChI=1S/C27H24FN3O3S/c1-16-3-4-17(2)25-22(16)12-19(26(32)30-25)14-31(27(35)29-21-8-6-20(28)7-9-21)13-18-5-10-23-24(11-18)34-15-33-23/h3-12H,13-15H2,1-2H3,(H,29,35)(H,30,32)
• InChIKey: ZWKMETZJTSYMMY-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea (CID 1136822) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)Nc3ccc(F)cc3)cc12.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea?

The InChIKey is ZWKMETZJTSYMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-16-3-4-17(2)25-22(16)12-19(26(32)30-25)14-31(27(35)29-21-8-6-20(28)7-9-21)13-18-5-10-23-24(11-18)34-15-33-23/h3-12H,13-15H2,1-2H3,(H,29,35)(H,30,32).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea?

1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 489.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 1136822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).