4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C21H18Cl2N2O2S — CID 110529624

About 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 110529624) has the molecular formula C21H18Cl2N2O2S and a molecular weight of 433.36 g/mol. Its IUPAC name is 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

• Compound Name: 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
• PubChem CID: 110529624
• Molecular Formula: C21H18Cl2N2O2S
• Molecular Weight: 433.36 g/mol
• Exact Mass: 432.05
• IUPAC Name: 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
• SMILES: O=C1CCCC2=C1C(c1ccccc1OCc1ccc(Cl)c(Cl)c1)NC(=S)N2
• InChI: InChI=1S/C21H18Cl2N2O2S/c22-14-9-8-12(10-15(14)23)11-27-18-7-2-1-4-13(18)20-19-16(24-21(28)25-20)5-3-6-17(19)26/h1-2,4,7-10,20H,3,5-6,11H2,(H2,24,25,28)
• InChIKey: JTKXILGPBAYKHR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.36
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
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-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?

The IUPAC name of 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 110529624) is 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

What is the SMILES notation for 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?

The canonical SMILES for 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is O=C1CCCC2=C1C(c1ccccc1OCc1ccc(Cl)c(Cl)c1)NC(=S)N2.

What is the InChIKey of 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?

The InChIKey is JTKXILGPBAYKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2S/c22-14-9-8-12(10-15(14)23)11-27-18-7-2-1-4-13(18)20-19-16(24-21(28)25-20)5-3-6-17(19)26/h1-2,4,7-10,20H,3,5-6,11H2,(H2,24,25,28).

What are the key properties of 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?

4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 433.36 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 110529624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).