11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C12H12N4S — CID 702319

IUPAC11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1nc2sc3c(N)ncnc3c2c(C)c1C
InChIInChI=1S/C12H12N4S/c1-5-6(2)8-9-10(11(13)15-4-14-9)17-12(8)16-7(5)3/h4H,1-3H3,(H2,13,14,15)
InChIKeyZHOGWCBNPGYLOR-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.75
Rot. Bonds

About 11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 702319) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound Name11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID702319
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1nc2sc3c(N)ncnc3c2c(C)c1C
InChIInChI=1S/C12H12N4S/c1-5-6(2)8-9-10(11(13)15-4-14-9)17-12(8)16-7(5)3/h4H,1-3H3,(H2,13,14,15)
InChIKeyZHOGWCBNPGYLOR-UHFFFAOYSA-N
XLogP2.75
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of 11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 702319) is 11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for 11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for 11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Cc1nc2sc3c(N)ncnc3c2c(C)c1C.
What is the InChIKey of 11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is ZHOGWCBNPGYLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-5-6(2)8-9-10(11(13)15-4-14-9)17-12(8)16-7(5)3/h4H,1-3H3,(H2,13,14,15).
What are the key properties of 11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 244.32 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 702319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).