6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

C18H15N3S — CID 59572302

IUPAC6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1cnc2c(c1)Sc1cccnc1N2c1ccccc1C
InChIInChI=1S/C18H15N3S/c1-12-10-16-18(20-11-12)21(14-7-4-3-6-13(14)2)17-15(22-16)8-5-9-19-17/h3-11H,1-2H3
InChIKeyKCNSTUVZBPEXCF-UHFFFAOYSA-N
MW305.41 g/mol
LogP5.03
Rot. Bonds1

About 6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 59572302) has the molecular formula C18H15N3S and a molecular weight of 305.41 g/mol. Its IUPAC name is 6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID59572302
Molecular FormulaC18H15N3S
Molecular Weight305.41 g/mol
Exact Mass305.10
IUPAC Name6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1cnc2c(c1)Sc1cccnc1N2c1ccccc1C
InChIInChI=1S/C18H15N3S/c1-12-10-16-18(20-11-12)21(14-7-4-3-6-13(14)2)17-15(22-16)8-5-9-19-17/h3-11H,1-2H3
InChIKeyKCNSTUVZBPEXCF-UHFFFAOYSA-N
XLogP5.03
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 59572302) is 6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is Cc1cnc2c(c1)Sc1cccnc1N2c1ccccc1C.
What is the InChIKey of 6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is KCNSTUVZBPEXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3S/c1-12-10-16-18(20-11-12)21(14-7-4-3-6-13(14)2)17-15(22-16)8-5-9-19-17/h3-11H,1-2H3.
What are the key properties of 6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene has a molecular weight of 305.41 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 59572302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).