2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione

C16H16N2S — CID 15954336

IUPAC2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione
SMILESCC1(C)Nc2ccccc2C(=S)N1c1ccccc1
InChIInChI=1S/C16H16N2S/c1-16(2)17-14-11-7-6-10-13(14)15(19)18(16)12-8-4-3-5-9-12/h3-11,17H,1-2H3
InChIKeyZQUMZJWPEDRGSO-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.03
Rot. Bonds1

About 2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione

2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione (PubChem CID 15954336) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione
PubChem CID15954336
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione
SMILESCC1(C)Nc2ccccc2C(=S)N1c1ccccc1
InChIInChI=1S/C16H16N2S/c1-16(2)17-14-11-7-6-10-13(14)15(19)18(16)12-8-4-3-5-9-12/h3-11,17H,1-2H3
InChIKeyZQUMZJWPEDRGSO-UHFFFAOYSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-phenyl-1H-quinazoline-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 2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione?
The IUPAC name of 2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione (CID 15954336) is 2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione.
What is the SMILES notation for 2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione?
The canonical SMILES for 2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione is CC1(C)Nc2ccccc2C(=S)N1c1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione?
The InChIKey is ZQUMZJWPEDRGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-16(2)17-14-11-7-6-10-13(14)15(19)18(16)12-8-4-3-5-9-12/h3-11,17H,1-2H3.
What are the key properties of 2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione?
2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione has a molecular weight of 268.38 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenyl-1H-quinazoline-4-thione is sourced from PubChem (CID 15954336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).