7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine

C9H11N3S — CID 137261980

IUPAC7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine
SMILESNC1=NCNc2sc3c(c21)CCC3
InChIInChI=1S/C9H11N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h12H,1-4H2,(H2,10,11)
InChIKeyNVTFIUIXCAGIJA-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.33
Rot. Bonds

About 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine

7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine (PubChem CID 137261980) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine.

Molecular Properties

Compound Name7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine
PubChem CID137261980
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine
SMILESNC1=NCNc2sc3c(c21)CCC3
InChIInChI=1S/C9H11N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h12H,1-4H2,(H2,10,11)
InChIKeyNVTFIUIXCAGIJA-UHFFFAOYSA-N
XLogP1.33
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine?
The IUPAC name of 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine (CID 137261980) is 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine.
What is the SMILES notation for 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine?
The canonical SMILES for 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine is NC1=NCNc2sc3c(c21)CCC3.
What is the InChIKey of 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine?
The InChIKey is NVTFIUIXCAGIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h12H,1-4H2,(H2,10,11).
What are the key properties of 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine?
7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine has a molecular weight of 193.27 g/mol, XLogP of 1.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine is sourced from PubChem (CID 137261980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).