2-benzyl-1H-quinazoline-4-thione

C15H12N2S — CID 806173

IUPAC2-benzyl-1H-quinazoline-4-thione
SMILESS=c1nc(Cc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C15H12N2S/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
InChIKeyUYYOSQDRLIXLIH-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.88
Rot. Bonds2

About 2-benzyl-1H-quinazoline-4-thione

2-benzyl-1H-quinazoline-4-thione (PubChem CID 806173) has the molecular formula C15H12N2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-benzyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-benzyl-1H-quinazoline-4-thione
PubChem CID806173
Molecular FormulaC15H12N2S
Molecular Weight252.34 g/mol
Exact Mass252.07
IUPAC Name2-benzyl-1H-quinazoline-4-thione
SMILESS=c1nc(Cc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C15H12N2S/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
InChIKeyUYYOSQDRLIXLIH-UHFFFAOYSA-N
XLogP3.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-benzyl-1H-quinazoline-4-thione?
The IUPAC name of 2-benzyl-1H-quinazoline-4-thione (CID 806173) is 2-benzyl-1H-quinazoline-4-thione.
What is the SMILES notation for 2-benzyl-1H-quinazoline-4-thione?
The canonical SMILES for 2-benzyl-1H-quinazoline-4-thione is S=c1nc(Cc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-benzyl-1H-quinazoline-4-thione?
The InChIKey is UYYOSQDRLIXLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18).
What are the key properties of 2-benzyl-1H-quinazoline-4-thione?
2-benzyl-1H-quinazoline-4-thione has a molecular weight of 252.34 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1H-quinazoline-4-thione is sourced from PubChem (CID 806173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).