3-chloro-9,13-dimethyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

About 3-chloro-9,13-dimethyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

3-chloro-9,13-dimethyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 106460976) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 3-chloro-9,13-dimethyl-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	3-chloro-9,13-dimethyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID	106460976
Molecular Formula	C16H21ClN2OS
Molecular Weight	324.88 g/mol
Exact Mass	324.11
IUPAC Name	3-chloro-9,13-dimethyl-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)NC2c3c(Cl)cccc3OC1(C)C2C
InChI	InChI=1S/C16H21ClN2OS/c1-9(2)8-19-15(21)18-14-10(3)16(19,4)20-12-7-5-6-11(17)13(12)14/h5-7,9-10,14H,8H2,1-4H3,(H,18,21)
InChIKey	MTHWOIRJZROCPK-UHFFFAOYSA-N
XLogP	3.97
TPSA	24.50 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.88
LogP ≤ 5	3.97
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 3-chloro-9,13-dimethyl-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 3-chloro-9,13-dimethyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 106460976) is 3-chloro-9,13-dimethyl-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 3-chloro-9,13-dimethyl-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 3-chloro-9,13-dimethyl-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)NC2c3c(Cl)cccc3OC1(C)C2C.

What is the InChIKey of 3-chloro-9,13-dimethyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

The InChIKey is MTHWOIRJZROCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-9(2)8-19-15(21)18-14-10(3)16(19,4)20-12-7-5-6-11(17)13(12)14/h5-7,9-10,14H,8H2,1-4H3,(H,18,21).

What are the key properties of 3-chloro-9,13-dimethyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

3-chloro-9,13-dimethyl-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 324.88 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-9,13-dimethyl-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 106460976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).