11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C15H12N6OS — CID 46866191

IUPAC11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1ccc(-n2cnc3c(sc4nc(N)nc(N)c43)c2=O)cc1
InChIInChI=1S/C15H12N6OS/c1-7-2-4-8(5-3-7)21-6-18-10-9-12(16)19-15(17)20-13(9)23-11(10)14(21)22/h2-6H,1H3,(H4,16,17,19,20)
InChIKeyNGINYBBVZOLUBV-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.86
Rot. Bonds1

About 11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 46866191) has the molecular formula C15H12N6OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID46866191
Molecular FormulaC15H12N6OS
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1ccc(-n2cnc3c(sc4nc(N)nc(N)c43)c2=O)cc1
InChIInChI=1S/C15H12N6OS/c1-7-2-4-8(5-3-7)21-6-18-10-9-12(16)19-15(17)20-13(9)23-11(10)14(21)22/h2-6H,1H3,(H4,16,17,19,20)
InChIKeyNGINYBBVZOLUBV-UHFFFAOYSA-N
XLogP1.86
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 46866191) is 11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is Cc1ccc(-n2cnc3c(sc4nc(N)nc(N)c43)c2=O)cc1.
What is the InChIKey of 11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is NGINYBBVZOLUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6OS/c1-7-2-4-8(5-3-7)21-6-18-10-9-12(16)19-15(17)20-13(9)23-11(10)14(21)22/h2-6H,1H3,(H4,16,17,19,20).
What are the key properties of 11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 324.37 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-diamino-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 46866191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).