4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine

C17H20N4OS2 — CID 29111428

IUPAC4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine
SMILESCc1cc2c(nc1C)sc1c(SCCN3CCOCC3)ncnc12
InChIInChI=1S/C17H20N4OS2/c1-11-9-13-14-15(24-16(13)20-12(11)2)17(19-10-18-14)23-8-5-21-3-6-22-7-4-21/h9-10H,3-8H2,1-2H3
InChIKeyRIVBOSKTKXMYPU-UHFFFAOYSA-N
MW360.51 g/mol
LogP3.28
Rot. Bonds4

About 4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine

4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine (PubChem CID 29111428) has the molecular formula C17H20N4OS2 and a molecular weight of 360.51 g/mol. Its IUPAC name is 4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine
PubChem CID29111428
Molecular FormulaC17H20N4OS2
Molecular Weight360.51 g/mol
Exact Mass360.11
IUPAC Name4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine
SMILESCc1cc2c(nc1C)sc1c(SCCN3CCOCC3)ncnc12
InChIInChI=1S/C17H20N4OS2/c1-11-9-13-14-15(24-16(13)20-12(11)2)17(19-10-18-14)23-8-5-21-3-6-22-7-4-21/h9-10H,3-8H2,1-2H3
InChIKeyRIVBOSKTKXMYPU-UHFFFAOYSA-N
XLogP3.28
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine (CID 29111428) is 4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine is Cc1cc2c(nc1C)sc1c(SCCN3CCOCC3)ncnc12.
What is the InChIKey of 4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine?
The InChIKey is RIVBOSKTKXMYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS2/c1-11-9-13-14-15(24-16(13)20-12(11)2)17(19-10-18-14)23-8-5-21-3-6-22-7-4-21/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine?
4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine has a molecular weight of 360.51 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]ethyl]morpholine is sourced from PubChem (CID 29111428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).