1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione

C21H19FN2S — CID 15997490

IUPAC1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESFc1ccc(-c2nc(=S)c3c(n2Cc2ccccc2)CCCC3)cc1
InChIInChI=1S/C21H19FN2S/c22-17-12-10-16(11-13-17)20-23-21(25)18-8-4-5-9-19(18)24(20)14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2
InChIKeyBOCVVSFGTLBHQQ-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.35
Rot. Bonds3

About 1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione

1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 15997490) has the molecular formula C21H19FN2S and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID15997490
Molecular FormulaC21H19FN2S
Molecular Weight350.46 g/mol
Exact Mass350.13
IUPAC Name1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESFc1ccc(-c2nc(=S)c3c(n2Cc2ccccc2)CCCC3)cc1
InChIInChI=1S/C21H19FN2S/c22-17-12-10-16(11-13-17)20-23-21(25)18-8-4-5-9-19(18)24(20)14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2
InChIKeyBOCVVSFGTLBHQQ-UHFFFAOYSA-N
XLogP5.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione 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 1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 15997490) is 1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is Fc1ccc(-c2nc(=S)c3c(n2Cc2ccccc2)CCCC3)cc1.
What is the InChIKey of 1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is BOCVVSFGTLBHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2S/c22-17-12-10-16(11-13-17)20-23-21(25)18-8-4-5-9-19(18)24(20)14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2.
What are the key properties of 1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 350.46 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 15997490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).