6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene

C15H12N4S — CID 639716

IUPAC6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
SMILESCc1nsc2nc3c(cc12)c(C)nn3-c1ccccc1
InChIInChI=1S/C15H12N4S/c1-9-12-8-13-10(2)18-20-15(13)16-14(12)19(17-9)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyFHZZWSNWDWXQFV-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.65
Rot. Bonds1

About 6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene

6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene (PubChem CID 639716) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene.

Molecular Properties

Compound Name6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
PubChem CID639716
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
SMILESCc1nsc2nc3c(cc12)c(C)nn3-c1ccccc1
InChIInChI=1S/C15H12N4S/c1-9-12-8-13-10(2)18-20-15(13)16-14(12)19(17-9)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyFHZZWSNWDWXQFV-UHFFFAOYSA-N
XLogP3.65
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
The IUPAC name of 6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene (CID 639716) is 6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene.
What is the SMILES notation for 6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
The canonical SMILES for 6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene is Cc1nsc2nc3c(cc12)c(C)nn3-c1ccccc1.
What is the InChIKey of 6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
The InChIKey is FHZZWSNWDWXQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c1-9-12-8-13-10(2)18-20-15(13)16-14(12)19(17-9)11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of 6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene has a molecular weight of 280.36 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene is sourced from PubChem (CID 639716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).