4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one

C15H15FN2OS — CID 78457921

IUPAC4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
SMILESO=C1N=C2CCCCC2C(SCc2ccc(F)cc2)=N1
InChIInChI=1S/C15H15FN2OS/c16-11-7-5-10(6-8-11)9-20-14-12-3-1-2-4-13(12)17-15(19)18-14/h5-8,12H,1-4,9H2
InChIKeyJUAVXZJVIQEEEX-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.22
Rot. Bonds2

About 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one

4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one (PubChem CID 78457921) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
PubChem CID78457921
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
SMILESO=C1N=C2CCCCC2C(SCc2ccc(F)cc2)=N1
InChIInChI=1S/C15H15FN2OS/c16-11-7-5-10(6-8-11)9-20-14-12-3-1-2-4-13(12)17-15(19)18-14/h5-8,12H,1-4,9H2
InChIKeyJUAVXZJVIQEEEX-UHFFFAOYSA-N
XLogP4.22
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one (CID 78457921) is 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one is O=C1N=C2CCCCC2C(SCc2ccc(F)cc2)=N1.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The InChIKey is JUAVXZJVIQEEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c16-11-7-5-10(6-8-11)9-20-14-12-3-1-2-4-13(12)17-15(19)18-14/h5-8,12H,1-4,9H2.
What are the key properties of 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one has a molecular weight of 290.36 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one is sourced from PubChem (CID 78457921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).