2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione

C17H14N2S — CID 11832752

IUPAC2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione
SMILESS=C1NCCc2c(-c3ccccc3)[nH]c3cccc1c23
InChIInChI=1S/C17H14N2S/c20-17-13-7-4-8-14-15(13)12(9-10-18-17)16(19-14)11-5-2-1-3-6-11/h1-8,19H,9-10H2,(H,18,20)
InChIKeyIZYJIEVFZGYABW-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.66
Rot. Bonds1

About 2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione

2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione (PubChem CID 11832752) has the molecular formula C17H14N2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione.

Molecular Properties

Compound Name2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione
PubChem CID11832752
Molecular FormulaC17H14N2S
Molecular Weight278.38 g/mol
Exact Mass278.09
IUPAC Name2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione
SMILESS=C1NCCc2c(-c3ccccc3)[nH]c3cccc1c23
InChIInChI=1S/C17H14N2S/c20-17-13-7-4-8-14-15(13)12(9-10-18-17)16(19-14)11-5-2-1-3-6-11/h1-8,19H,9-10H2,(H,18,20)
InChIKeyIZYJIEVFZGYABW-UHFFFAOYSA-N
XLogP3.66
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.66
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 2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione?
The IUPAC name of 2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione (CID 11832752) is 2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione.
What is the SMILES notation for 2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione?
The canonical SMILES for 2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione is S=C1NCCc2c(-c3ccccc3)[nH]c3cccc1c23.
What is the InChIKey of 2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione?
The InChIKey is IZYJIEVFZGYABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S/c20-17-13-7-4-8-14-15(13)12(9-10-18-17)16(19-14)11-5-2-1-3-6-11/h1-8,19H,9-10H2,(H,18,20).
What are the key properties of 2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione?
2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione has a molecular weight of 278.38 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione is sourced from PubChem (CID 11832752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).