9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

C15H20N2OS — CID 3374248

IUPAC9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCCCN1C(=S)NC2c3ccccc3OC1(C)C2C
InChIInChI=1S/C15H20N2OS/c1-4-9-17-14(19)16-13-10(2)15(17,3)18-12-8-6-5-7-11(12)13/h5-8,10,13H,4,9H2,1-3H3,(H,16,19)
InChIKeyXNCQQQKPZUIPGC-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.07
Rot. Bonds2

About 9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione

9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (PubChem CID 3374248) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.

Molecular Properties

Compound Name9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
PubChem CID3374248
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCCCN1C(=S)NC2c3ccccc3OC1(C)C2C
InChIInChI=1S/C15H20N2OS/c1-4-9-17-14(19)16-13-10(2)15(17,3)18-12-8-6-5-7-11(12)13/h5-8,10,13H,4,9H2,1-3H3,(H,16,19)
InChIKeyXNCQQQKPZUIPGC-UHFFFAOYSA-N
XLogP3.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The IUPAC name of 9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (CID 3374248) is 9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.
What is the SMILES notation for 9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The canonical SMILES for 9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is CCCN1C(=S)NC2c3ccccc3OC1(C)C2C.
What is the InChIKey of 9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The InChIKey is XNCQQQKPZUIPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-4-9-17-14(19)16-13-10(2)15(17,3)18-12-8-6-5-7-11(12)13/h5-8,10,13H,4,9H2,1-3H3,(H,16,19).
What are the key properties of 9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione has a molecular weight of 276.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is sourced from PubChem (CID 3374248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).