4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene

C12H9N3S3 — CID 71732508

IUPAC4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene
SMILESCc1nc2c3nc(C)sc3c3sc(C)nc3c2s1
InChIInChI=1S/C12H9N3S3/c1-4-13-7-8-11(17-5(2)14-8)12-9(10(7)16-4)15-6(3)18-12/h1-3H3
InChIKeyIMGHAIBCMMHVDX-UHFFFAOYSA-N
MW291.43 g/mol
LogP4.44
Rot. Bonds

About 4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene

4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene (PubChem CID 71732508) has the molecular formula C12H9N3S3 and a molecular weight of 291.43 g/mol. Its IUPAC name is 4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene
PubChem CID71732508
Molecular FormulaC12H9N3S3
Molecular Weight291.43 g/mol
Exact Mass291.00
IUPAC Name4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene
SMILESCc1nc2c3nc(C)sc3c3sc(C)nc3c2s1
InChIInChI=1S/C12H9N3S3/c1-4-13-7-8-11(17-5(2)14-8)12-9(10(7)16-4)15-6(3)18-12/h1-3H3
InChIKeyIMGHAIBCMMHVDX-UHFFFAOYSA-N
XLogP4.44
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene?
The IUPAC name of 4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene (CID 71732508) is 4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene.
What is the SMILES notation for 4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene?
The canonical SMILES for 4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene is Cc1nc2c3nc(C)sc3c3sc(C)nc3c2s1.
What is the InChIKey of 4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene?
The InChIKey is IMGHAIBCMMHVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S3/c1-4-13-7-8-11(17-5(2)14-8)12-9(10(7)16-4)15-6(3)18-12/h1-3H3.
What are the key properties of 4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene?
4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene has a molecular weight of 291.43 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14-trimethyl-3,8,15-trithia-5,10,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene is sourced from PubChem (CID 71732508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).