4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione

C16H16N2S — CID 44613448

IUPAC4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione
SMILESCC1=Cc2nc(=S)[nH]c(C)c2C(c2ccccc2)C1
InChIInChI=1S/C16H16N2S/c1-10-8-13(12-6-4-3-5-7-12)15-11(2)17-16(19)18-14(15)9-10/h3-7,9,13H,8H2,1-2H3,(H,17,18,19)
InChIKeyKSPGDMFSRFVIPE-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.39
Rot. Bonds1

About 4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione

4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione (PubChem CID 44613448) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione.

Molecular Properties

Compound Name4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione
PubChem CID44613448
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione
SMILESCC1=Cc2nc(=S)[nH]c(C)c2C(c2ccccc2)C1
InChIInChI=1S/C16H16N2S/c1-10-8-13(12-6-4-3-5-7-12)15-11(2)17-16(19)18-14(15)9-10/h3-7,9,13H,8H2,1-2H3,(H,17,18,19)
InChIKeyKSPGDMFSRFVIPE-UHFFFAOYSA-N
XLogP4.39
TPSA28.68 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 ≤ 54.39
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 4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione?
The IUPAC name of 4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione (CID 44613448) is 4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione.
What is the SMILES notation for 4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione?
The canonical SMILES for 4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione is CC1=Cc2nc(=S)[nH]c(C)c2C(c2ccccc2)C1.
What is the InChIKey of 4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione?
The InChIKey is KSPGDMFSRFVIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-10-8-13(12-6-4-3-5-7-12)15-11(2)17-16(19)18-14(15)9-10/h3-7,9,13H,8H2,1-2H3,(H,17,18,19).
What are the key properties of 4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione?
4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione has a molecular weight of 268.38 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-5-phenyl-5,6-dihydro-3H-quinazoline-2-thione is sourced from PubChem (CID 44613448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).