6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine

C16H18N6S — CID 53388195

IUPAC6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine
SMILESCN(C)c1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C16H18N6S/c1-22(2)14-8-4-7-13(18-14)19-16-20-15-10-9-17-21-11(10)5-3-6-12(15)23-16/h4,7-9H,3,5-6H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyXSEALTHDLJWVPC-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.23
Rot. Bonds3

About 6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine

6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine (PubChem CID 53388195) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is 6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine.

Molecular Properties

Compound Name6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine
PubChem CID53388195
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC Name6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine
SMILESCN(C)c1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C16H18N6S/c1-22(2)14-8-4-7-13(18-14)19-16-20-15-10-9-17-21-11(10)5-3-6-12(15)23-16/h4,7-9H,3,5-6H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyXSEALTHDLJWVPC-UHFFFAOYSA-N
XLogP3.23
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine?
The IUPAC name of 6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine (CID 53388195) is 6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine.
What is the SMILES notation for 6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine?
The canonical SMILES for 6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine is CN(C)c1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1.
What is the InChIKey of 6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine?
The InChIKey is XSEALTHDLJWVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c1-22(2)14-8-4-7-13(18-14)19-16-20-15-10-9-17-21-11(10)5-3-6-12(15)23-16/h4,7-9H,3,5-6H2,1-2H3,(H,17,21)(H,18,19,20).
What are the key properties of 6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine?
6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine has a molecular weight of 326.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N-dimethyl-2-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine is sourced from PubChem (CID 53388195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).