2-N-ethyl-6-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 53388196

IUPAC2-N-ethyl-6-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
SMILESCCNc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C16H18N6S/c1-2-17-13-7-4-8-14(19-13)20-16-21-15-10-9-18-22-11(10)5-3-6-12(15)23-16/h4,7-9H,2-3,5-6H2,1H3,(H,18,22)(H2,17,19,20,21)
InChIKeyYVNDLPWNERWEJX-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.59
Rot. Bonds4

About 2-N-ethyl-6-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

2-N-ethyl-6-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 53388196) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-N-ethyl-6-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 Name2-N-ethyl-6-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 CID53388196
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC Name2-N-ethyl-6-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
SMILESCCNc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C16H18N6S/c1-2-17-13-7-4-8-14(19-13)20-16-21-15-10-9-18-22-11(10)5-3-6-12(15)23-16/h4,7-9H,2-3,5-6H2,1H3,(H,18,22)(H2,17,19,20,21)
InChIKeyYVNDLPWNERWEJX-UHFFFAOYSA-N
XLogP3.59
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-N-ethyl-6-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 2-N-ethyl-6-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 2-N-ethyl-6-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 53388196) is 2-N-ethyl-6-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 2-N-ethyl-6-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 2-N-ethyl-6-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 CCNc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1.
What is the InChIKey of 2-N-ethyl-6-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 YVNDLPWNERWEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c1-2-17-13-7-4-8-14(19-13)20-16-21-15-10-9-18-22-11(10)5-3-6-12(15)23-16/h4,7-9H,2-3,5-6H2,1H3,(H,18,22)(H2,17,19,20,21).
What are the key properties of 2-N-ethyl-6-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?
2-N-ethyl-6-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 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-6-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 53388196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).