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

C17H13ClN2S — CID 142007218

IUPAC2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione
SMILESS=C1NCCc2c(-c3ccc(Cl)cc3)[nH]c3cccc1c23
InChIInChI=1S/C17H13ClN2S/c18-11-6-4-10(5-7-11)16-12-8-9-19-17(21)13-2-1-3-14(20-16)15(12)13/h1-7,20H,8-9H2,(H,19,21)
InChIKeyGLUKNPOBXRKWMY-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.31
Rot. Bonds1

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

2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione (PubChem CID 142007218) has the molecular formula C17H13ClN2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione
PubChem CID142007218
Molecular FormulaC17H13ClN2S
Molecular Weight312.82 g/mol
Exact Mass312.05
IUPAC Name2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione
SMILESS=C1NCCc2c(-c3ccc(Cl)cc3)[nH]c3cccc1c23
InChIInChI=1S/C17H13ClN2S/c18-11-6-4-10(5-7-11)16-12-8-9-19-17(21)13-2-1-3-14(20-16)15(12)13/h1-7,20H,8-9H2,(H,19,21)
InChIKeyGLUKNPOBXRKWMY-UHFFFAOYSA-N
XLogP4.31
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 54.31
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-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione?
The IUPAC name of 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione (CID 142007218) is 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione?
The canonical SMILES for 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione is S=C1NCCc2c(-c3ccc(Cl)cc3)[nH]c3cccc1c23.
What is the InChIKey of 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione?
The InChIKey is GLUKNPOBXRKWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2S/c18-11-6-4-10(5-7-11)16-12-8-9-19-17(21)13-2-1-3-14(20-16)15(12)13/h1-7,20H,8-9H2,(H,19,21).
What are the key properties of 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione?
2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione has a molecular weight of 312.82 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione is sourced from PubChem (CID 142007218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).