10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

About 10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (PubChem CID 4112888) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.

Molecular Properties

Compound Name	10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
PubChem CID	4112888
Molecular Formula	C19H18N2O3S
Molecular Weight	354.43 g/mol
Exact Mass	354.10
IUPAC Name	10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILES	CC12CC(NC(=S)N1Cc1ccc3c(c1)OCO3)c1ccccc1O2
InChI	InChI=1S/C19H18N2O3S/c1-19-9-14(13-4-2-3-5-15(13)24-19)20-18(25)21(19)10-12-6-7-16-17(8-12)23-11-22-16/h2-8,14H,9-11H2,1H3,(H,20,25)
InChIKey	ORYIPGHAQVPECZ-UHFFFAOYSA-N
XLogP	3.35
TPSA	42.96 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.43
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?

The IUPAC name of 10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (CID 4112888) is 10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.

What is the SMILES notation for 10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?

The canonical SMILES for 10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is CC12CC(NC(=S)N1Cc1ccc3c(c1)OCO3)c1ccccc1O2.

What is the InChIKey of 10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?

The InChIKey is ORYIPGHAQVPECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-19-9-14(13-4-2-3-5-15(13)24-19)20-18(25)21(19)10-12-6-7-16-17(8-12)23-11-22-16/h2-8,14H,9-11H2,1H3,(H,20,25).

What are the key properties of 10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?

10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione has a molecular weight of 354.43 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is sourced from PubChem (CID 4112888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).