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

C12H8N6S — CID 45486143

IUPAC10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione
SMILESS=c1nc2c3cnn(-c4ccccc4)c3ncn2[nH]1
InChIInChI=1S/C12H8N6S/c19-12-15-11-9-6-14-18(8-4-2-1-3-5-8)10(9)13-7-17(11)16-12/h1-7H,(H,16,19)
InChIKeyYEFXMQHFSBLHAD-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.13
Rot. Bonds1

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

10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione (PubChem CID 45486143) has the molecular formula C12H8N6S and a molecular weight of 268.31 g/mol. Its IUPAC name is 10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione.

Molecular Properties

Compound Name10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione
PubChem CID45486143
Molecular FormulaC12H8N6S
Molecular Weight268.31 g/mol
Exact Mass268.05
IUPAC Name10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione
SMILESS=c1nc2c3cnn(-c4ccccc4)c3ncn2[nH]1
InChIInChI=1S/C12H8N6S/c19-12-15-11-9-6-14-18(8-4-2-1-3-5-8)10(9)13-7-17(11)16-12/h1-7H,(H,16,19)
InChIKeyYEFXMQHFSBLHAD-UHFFFAOYSA-N
XLogP2.13
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.13
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-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione?
The IUPAC name of 10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione (CID 45486143) is 10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione.
What is the SMILES notation for 10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione?
The canonical SMILES for 10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione is S=c1nc2c3cnn(-c4ccccc4)c3ncn2[nH]1.
What is the InChIKey of 10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione?
The InChIKey is YEFXMQHFSBLHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6S/c19-12-15-11-9-6-14-18(8-4-2-1-3-5-8)10(9)13-7-17(11)16-12/h1-7H,(H,16,19).
What are the key properties of 10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione?
10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione has a molecular weight of 268.31 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-4-thione is sourced from PubChem (CID 45486143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).