10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione

C15H14N6S — CID 155527835

IUPAC10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione
SMILESCCCc1nc2c(cnn2-c2ccccc2)c2n[nH]c(=S)n12
InChIInChI=1S/C15H14N6S/c1-2-6-12-17-13-11(14-18-19-15(22)20(12)14)9-16-21(13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,19,22)
InChIKeyHILKPCGGLQPFLR-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.08
Rot. Bonds3

About 10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione

10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione (PubChem CID 155527835) has the molecular formula C15H14N6S and a molecular weight of 310.39 g/mol. Its IUPAC name is 10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione.

Molecular Properties

Compound Name10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione
PubChem CID155527835
Molecular FormulaC15H14N6S
Molecular Weight310.39 g/mol
Exact Mass310.10
IUPAC Name10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione
SMILESCCCc1nc2c(cnn2-c2ccccc2)c2n[nH]c(=S)n12
InChIInChI=1S/C15H14N6S/c1-2-6-12-17-13-11(14-18-19-15(22)20(12)14)9-16-21(13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,19,22)
InChIKeyHILKPCGGLQPFLR-UHFFFAOYSA-N
XLogP3.08
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione?
The IUPAC name of 10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione (CID 155527835) is 10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione.
What is the SMILES notation for 10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione?
The canonical SMILES for 10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione is CCCc1nc2c(cnn2-c2ccccc2)c2n[nH]c(=S)n12.
What is the InChIKey of 10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione?
The InChIKey is HILKPCGGLQPFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6S/c1-2-6-12-17-13-11(14-18-19-15(22)20(12)14)9-16-21(13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,19,22).
What are the key properties of 10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione?
10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione has a molecular weight of 310.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione is sourced from PubChem (CID 155527835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).