4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione

C14H16N2S — CID 5001598

IUPAC4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione
SMILESS=C1NC2=C(CCCC2)C(c2ccccc2)N1
InChIInChI=1S/C14H16N2S/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H2,15,16,17)
InChIKeyLQBGWDJYLPXCMK-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.03
Rot. Bonds1

About 4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione

4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione (PubChem CID 5001598) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione
PubChem CID5001598
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione
SMILESS=C1NC2=C(CCCC2)C(c2ccccc2)N1
InChIInChI=1S/C14H16N2S/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H2,15,16,17)
InChIKeyLQBGWDJYLPXCMK-UHFFFAOYSA-N
XLogP3.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.03
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 4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione?
The IUPAC name of 4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione (CID 5001598) is 4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione.
What is the SMILES notation for 4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione?
The canonical SMILES for 4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione is S=C1NC2=C(CCCC2)C(c2ccccc2)N1.
What is the InChIKey of 4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione?
The InChIKey is LQBGWDJYLPXCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H2,15,16,17).
What are the key properties of 4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione?
4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione has a molecular weight of 244.36 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione is sourced from PubChem (CID 5001598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).