1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea

C26H35N5O2S — CID 42715518

About 1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea

1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea (PubChem CID 42715518) has the molecular formula C26H35N5O2S and a molecular weight of 481.67 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
• PubChem CID: 42715518
• Molecular Formula: C26H35N5O2S
• Molecular Weight: 481.67 g/mol
• Exact Mass: 481.25
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
• SMILES: CCCn1c(C(CC)N(CCN(C)C)C(=O)Nc2ccc(SC)cc2)nc2ccccc2c1=O
• InChI: InChI=1S/C26H35N5O2S/c1-6-16-31-24(28-22-11-9-8-10-21(22)25(31)32)23(7-2)30(18-17-29(3)4)26(33)27-19-12-14-20(34-5)15-13-19/h8-15,23H,6-7,16-18H2,1-5H3,(H,27,33)
• InChIKey: QNOQHIWXLBJNSX-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea (CID 42715518) is 1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea is CCCn1c(C(CC)N(CCN(C)C)C(=O)Nc2ccc(SC)cc2)nc2ccccc2c1=O.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea?

The InChIKey is QNOQHIWXLBJNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2S/c1-6-16-31-24(28-22-11-9-8-10-21(22)25(31)32)23(7-2)30(18-17-29(3)4)26(33)27-19-12-14-20(34-5)15-13-19/h8-15,23H,6-7,16-18H2,1-5H3,(H,27,33).

What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea?

1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea has a molecular weight of 481.67 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-3-(4-methylsulfanylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea is sourced from PubChem (CID 42715518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).