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

C16H10N4O2S — CID 118731169

IUPAC12-(1,3-benzodioxol-5-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1ncc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C16H10N4O2S/c17-15-14-13(19-6-20-15)10-3-9(5-18-16(10)23-14)8-1-2-11-12(4-8)22-7-21-11/h1-6H,7H2,(H2,17,19,20)
InChIKeyXRBJGODILDBFFI-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.22
Rot. Bonds1

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

12-(1,3-benzodioxol-5-yl)-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 118731169) has the molecular formula C16H10N4O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 12-(1,3-benzodioxol-5-yl)-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 Name12-(1,3-benzodioxol-5-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID118731169
Molecular FormulaC16H10N4O2S
Molecular Weight322.35 g/mol
Exact Mass322.05
IUPAC Name12-(1,3-benzodioxol-5-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1ncc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C16H10N4O2S/c17-15-14-13(19-6-20-15)10-3-9(5-18-16(10)23-14)8-1-2-11-12(4-8)22-7-21-11/h1-6H,7H2,(H2,17,19,20)
InChIKeyXRBJGODILDBFFI-UHFFFAOYSA-N
XLogP3.22
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-(1,3-benzodioxol-5-yl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(1,3-benzodioxol-5-yl)-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 12-(1,3-benzodioxol-5-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 118731169) is 12-(1,3-benzodioxol-5-yl)-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 12-(1,3-benzodioxol-5-yl)-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 12-(1,3-benzodioxol-5-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Nc1ncnc2c1sc1ncc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 12-(1,3-benzodioxol-5-yl)-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 XRBJGODILDBFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2S/c17-15-14-13(19-6-20-15)10-3-9(5-18-16(10)23-14)8-1-2-11-12(4-8)22-7-21-11/h1-6H,7H2,(H2,17,19,20).
What are the key properties of 12-(1,3-benzodioxol-5-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
12-(1,3-benzodioxol-5-yl)-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 322.35 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1,3-benzodioxol-5-yl)-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 118731169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).