4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

C25H28N2O2S — CID 110528099

About 4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110528099) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

• Compound Name: 4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
• PubChem CID: 110528099
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: 4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
• SMILES: CCCN1C(=S)NC(c2ccc(OCc3ccc(C)cc3)cc2)C2=C1CCCC2=O
• InChI: InChI=1S/C25H28N2O2S/c1-3-15-27-21-5-4-6-22(28)23(21)24(26-25(27)30)19-11-13-20(14-12-19)29-16-18-9-7-17(2)8-10-18/h7-14,24H,3-6,15-16H2,1-2H3,(H,26,30)
• InChIKey: YOIZUZOLTHKHNT-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?

The IUPAC name of 4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110528099) is 4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

What is the SMILES notation for 4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?

The canonical SMILES for 4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CCCN1C(=S)NC(c2ccc(OCc3ccc(C)cc3)cc2)C2=C1CCCC2=O.

What is the InChIKey of 4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?

The InChIKey is YOIZUZOLTHKHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-3-15-27-21-5-4-6-22(28)23(21)24(26-25(27)30)19-11-13-20(14-12-19)29-16-18-9-7-17(2)8-10-18/h7-14,24H,3-6,15-16H2,1-2H3,(H,26,30).

What are the key properties of 4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?

4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 420.58 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110528099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).