2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C15H15FN2OS — CID 135476874

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2cccc(F)c2)nc2c1CCCC2
InChIInChI=1S/C15H15FN2OS/c16-11-5-3-4-10(8-11)9-20-15-17-13-7-2-1-6-12(13)14(19)18-15/h3-5,8H,1-2,6-7,9H2,(H,17,18,19)
InChIKeyZJZDIWOMBUIYNV-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.08
Rot. Bonds3

About 2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135476874) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135476874
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2cccc(F)c2)nc2c1CCCC2
InChIInChI=1S/C15H15FN2OS/c16-11-5-3-4-10(8-11)9-20-15-17-13-7-2-1-6-12(13)14(19)18-15/h3-5,8H,1-2,6-7,9H2,(H,17,18,19)
InChIKeyZJZDIWOMBUIYNV-UHFFFAOYSA-N
XLogP3.08
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135476874) is 2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(SCc2cccc(F)c2)nc2c1CCCC2.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is ZJZDIWOMBUIYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c16-11-5-3-4-10(8-11)9-20-15-17-13-7-2-1-6-12(13)14(19)18-15/h3-5,8H,1-2,6-7,9H2,(H,17,18,19).
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 290.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135476874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).