4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine

C11H12N6S — CID 102480762

IUPAC4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine
SMILESCSc1c2nc(C)n(C)c2nc2ncnc(N)c12
InChIInChI=1S/C11H12N6S/c1-5-15-7-8(18-3)6-9(12)13-4-14-10(6)16-11(7)17(5)2/h4H,1-3H3,(H2,12,13,14,16)
InChIKeyVMHFHVQSONLDHE-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.52
Rot. Bonds1

About 4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine

4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine (PubChem CID 102480762) has the molecular formula C11H12N6S and a molecular weight of 260.33 g/mol. Its IUPAC name is 4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine.

Molecular Properties

Compound Name4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine
PubChem CID102480762
Molecular FormulaC11H12N6S
Molecular Weight260.33 g/mol
Exact Mass260.08
IUPAC Name4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine
SMILESCSc1c2nc(C)n(C)c2nc2ncnc(N)c12
InChIInChI=1S/C11H12N6S/c1-5-15-7-8(18-3)6-9(12)13-4-14-10(6)16-11(7)17(5)2/h4H,1-3H3,(H2,12,13,14,16)
InChIKeyVMHFHVQSONLDHE-UHFFFAOYSA-N
XLogP1.52
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine?
The IUPAC name of 4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine (CID 102480762) is 4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine.
What is the SMILES notation for 4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine?
The canonical SMILES for 4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine is CSc1c2nc(C)n(C)c2nc2ncnc(N)c12.
What is the InChIKey of 4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine?
The InChIKey is VMHFHVQSONLDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6S/c1-5-15-7-8(18-3)6-9(12)13-4-14-10(6)16-11(7)17(5)2/h4H,1-3H3,(H2,12,13,14,16).
What are the key properties of 4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine?
4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine has a molecular weight of 260.33 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-8-methylsulfanyl-2,4,6,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,7,9,11-hexaen-10-amine is sourced from PubChem (CID 102480762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).