1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C25H31N3O2S — CID 3176951

About 1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3176951) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 3176951
• Molecular Formula: C25H31N3O2S
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.21
• IUPAC Name: 1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: CCOCCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O
• InChI: InChI=1S/C25H31N3O2S/c1-3-19-11-12-23-21(15-19)16-22(24(29)27-23)18-28(17-20-9-6-5-7-10-20)25(31)26-13-8-14-30-4-2/h5-7,9-12,15-16H,3-4,8,13-14,17-18H2,1-2H3,(H,26,31)(H,27,29)
• InChIKey: NEALGIPSJJKBEV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3176951) is 1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

What is the SMILES notation for 1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The canonical SMILES for 1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCOCCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O.

What is the InChIKey of 1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The InChIKey is NEALGIPSJJKBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-3-19-11-12-23-21(15-19)16-22(24(29)27-23)18-28(17-20-9-6-5-7-10-20)25(31)26-13-8-14-30-4-2/h5-7,9-12,15-16H,3-4,8,13-14,17-18H2,1-2H3,(H,26,31)(H,27,29).

What are the key properties of 1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 437.61 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3176951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).