(8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione

C21H20N2S — CID 5384164

IUPAC(8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESS=C1NC2=C(CCC/C2=C\c2ccccc2)C(c2ccccc2)N1
InChIInChI=1S/C21H20N2S/c24-21-22-19(16-10-5-2-6-11-16)18-13-7-12-17(20(18)23-21)14-15-8-3-1-4-9-15/h1-6,8-11,14,19H,7,12-13H2,(H2,22,23,24)/b17-14+
InChIKeyOIWFTKSWHDPJCN-SAPNQHFASA-N
MW332.47 g/mol
LogP4.73
Rot. Bonds2

About (8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione

(8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione (PubChem CID 5384164) has the molecular formula C21H20N2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione.

Molecular Properties

Compound Name(8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
PubChem CID5384164
Molecular FormulaC21H20N2S
Molecular Weight332.47 g/mol
Exact Mass332.13
IUPAC Name(8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESS=C1NC2=C(CCC/C2=C\c2ccccc2)C(c2ccccc2)N1
InChIInChI=1S/C21H20N2S/c24-21-22-19(16-10-5-2-6-11-16)18-13-7-12-17(20(18)23-21)14-15-8-3-1-4-9-15/h1-6,8-11,14,19H,7,12-13H2,(H2,22,23,24)/b17-14+
InChIKeyOIWFTKSWHDPJCN-SAPNQHFASA-N
XLogP4.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The IUPAC name of (8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione (CID 5384164) is (8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione.
What is the SMILES notation for (8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The canonical SMILES for (8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione is S=C1NC2=C(CCC/C2=C\c2ccccc2)C(c2ccccc2)N1.
What is the InChIKey of (8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The InChIKey is OIWFTKSWHDPJCN-SAPNQHFASA-N. The full InChI is InChI=1S/C21H20N2S/c24-21-22-19(16-10-5-2-6-11-16)18-13-7-12-17(20(18)23-21)14-15-8-3-1-4-9-15/h1-6,8-11,14,19H,7,12-13H2,(H2,22,23,24)/b17-14+.
What are the key properties of (8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
(8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione has a molecular weight of 332.47 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione is sourced from PubChem (CID 5384164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).