4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

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

4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 106460634) has the molecular formula C15H19FN2OS and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name	4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID	106460634
Molecular Formula	C15H19FN2OS
Molecular Weight	294.40 g/mol
Exact Mass	294.12
IUPAC Name	4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILES	CC(C)CN1C(=S)NC2CC1(C)Oc1ccc(F)cc12
InChI	InChI=1S/C15H19FN2OS/c1-9(2)8-18-14(20)17-12-7-15(18,3)19-13-5-4-10(16)6-11(12)13/h4-6,9,12H,7-8H2,1-3H3,(H,17,20)
InChIKey	CNTQYDOLSWPCEN-UHFFFAOYSA-N
XLogP	3.21
TPSA	24.50 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.40
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 106460634) is 4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

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

The canonical SMILES for 4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CC(C)CN1C(=S)NC2CC1(C)Oc1ccc(F)cc12.

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

The InChIKey is CNTQYDOLSWPCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-9(2)8-18-14(20)17-12-7-15(18,3)19-13-5-4-10(16)6-11(12)13/h4-6,9,12H,7-8H2,1-3H3,(H,17,20).

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

4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 294.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 106460634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).