4-phenyl-1H-quinazoline-2-thione

C14H10N2S — CID 3686172

IUPAC4-phenyl-1H-quinazoline-2-thione
SMILESS=c1nc(-c2ccccc2)c2ccccc2[nH]1
InChIInChI=1S/C14H10N2S/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)
InChIKeyLRTJXDQEJMZJIM-UHFFFAOYSA-N
MW238.32 g/mol
LogP3.96
Rot. Bonds1

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

4-phenyl-1H-quinazoline-2-thione (PubChem CID 3686172) has the molecular formula C14H10N2S and a molecular weight of 238.32 g/mol. Its IUPAC name is 4-phenyl-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-phenyl-1H-quinazoline-2-thione
PubChem CID3686172
Molecular FormulaC14H10N2S
Molecular Weight238.32 g/mol
Exact Mass238.06
IUPAC Name4-phenyl-1H-quinazoline-2-thione
SMILESS=c1nc(-c2ccccc2)c2ccccc2[nH]1
InChIInChI=1S/C14H10N2S/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)
InChIKeyLRTJXDQEJMZJIM-UHFFFAOYSA-N
XLogP3.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 53.96
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 4-phenyl-1H-quinazoline-2-thione?
The IUPAC name of 4-phenyl-1H-quinazoline-2-thione (CID 3686172) is 4-phenyl-1H-quinazoline-2-thione.
What is the SMILES notation for 4-phenyl-1H-quinazoline-2-thione?
The canonical SMILES for 4-phenyl-1H-quinazoline-2-thione is S=c1nc(-c2ccccc2)c2ccccc2[nH]1.
What is the InChIKey of 4-phenyl-1H-quinazoline-2-thione?
The InChIKey is LRTJXDQEJMZJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2S/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17).
What are the key properties of 4-phenyl-1H-quinazoline-2-thione?
4-phenyl-1H-quinazoline-2-thione has a molecular weight of 238.32 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1H-quinazoline-2-thione is sourced from PubChem (CID 3686172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).