4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione

C18H16N2S — CID 2738054

IUPAC4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESS=C1NC2=C(CCc3ccccc32)C(c2ccccc2)N1
InChIInChI=1S/C18H16N2S/c21-18-19-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)20-18/h1-9,16H,10-11H2,(H2,19,20,21)
InChIKeyFDBVJMGYNUBQKV-UHFFFAOYSA-N
MW292.41 g/mol
LogP3.56
Rot. Bonds1

About 4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione

4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (PubChem CID 2738054) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.

Molecular Properties

Compound Name4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
PubChem CID2738054
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESS=C1NC2=C(CCc3ccccc32)C(c2ccccc2)N1
InChIInChI=1S/C18H16N2S/c21-18-19-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)20-18/h1-9,16H,10-11H2,(H2,19,20,21)
InChIKeyFDBVJMGYNUBQKV-UHFFFAOYSA-N
XLogP3.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-Cyclohexyl-3-(1-phenyl-ethyl)-thiourea
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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The IUPAC name of 4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (CID 2738054) is 4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.
What is the SMILES notation for 4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The canonical SMILES for 4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is S=C1NC2=C(CCc3ccccc32)C(c2ccccc2)N1.
What is the InChIKey of 4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The InChIKey is FDBVJMGYNUBQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c21-18-19-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)20-18/h1-9,16H,10-11H2,(H2,19,20,21).
What are the key properties of 4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
4-phenyl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione has a molecular weight of 292.41 g/mol, XLogP of 3.56, 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-tetrahydro-1H-benzo[h]quinazoline-2-thione is sourced from PubChem (CID 2738054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).