1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C28H36N4O3S — CID 3171298

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3171298) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 3171298
• Molecular Formula: C28H36N4O3S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.25
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: CCN(CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O
• InChI: InChI=1S/C28H36N4O3S/c1-5-31(6-2)11-7-10-29-28(36)32(16-21-8-9-25-26(14-21)35-18-34-25)17-22-15-23-20(4)12-19(3)13-24(23)30-27(22)33/h8-9,12-15H,5-7,10-11,16-18H2,1-4H3,(H,29,36)(H,30,33)
• InChIKey: CGPDMKHPXAYCDT-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3171298) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCN(CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The InChIKey is CGPDMKHPXAYCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-5-31(6-2)11-7-10-29-28(36)32(16-21-8-9-25-26(14-21)35-18-34-25)17-22-15-23-20(4)12-19(3)13-24(23)30-27(22)33/h8-9,12-15H,5-7,10-11,16-18H2,1-4H3,(H,29,36)(H,30,33).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 508.69 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3171298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).