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

C16H20N2OS — CID 106460822

IUPAC9,13-dimethyl-10-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESC=C(C)CN1C(=S)NC2c3ccccc3OC1(C)C2C
InChIInChI=1S/C16H20N2OS/c1-10(2)9-18-15(20)17-14-11(3)16(18,4)19-13-8-6-5-7-12(13)14/h5-8,11,14H,1,9H2,2-4H3,(H,17,20)
InChIKeyCSDOLUFGQHBWHO-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.24
Rot. Bonds2

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

9,13-dimethyl-10-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (PubChem CID 106460822) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 9,13-dimethyl-10-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.

Molecular Properties

Compound Name9,13-dimethyl-10-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
PubChem CID106460822
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name9,13-dimethyl-10-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESC=C(C)CN1C(=S)NC2c3ccccc3OC1(C)C2C
InChIInChI=1S/C16H20N2OS/c1-10(2)9-18-15(20)17-14-11(3)16(18,4)19-13-8-6-5-7-12(13)14/h5-8,11,14H,1,9H2,2-4H3,(H,17,20)
InChIKeyCSDOLUFGQHBWHO-UHFFFAOYSA-N
XLogP3.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 106460814
5-ethoxy-10-ethyl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460845
3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460972
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
10-ethyl-6-methoxy-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460852
9,13-dimethyl-4-nitro-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 3374255
6-chloro-9-methyl-10-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460694
6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460900
ethyl 10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 5070550
(1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98611756
4-bromo-9,10,13-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460832
ethyl (1S,9S,13S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 1023245

Frequently Asked Questions

What is the IUPAC name of 9,13-dimethyl-10-(2-methylprop-2-enyl)-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-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (CID 106460822) is 9,13-dimethyl-10-(2-methylprop-2-enyl)-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-(2-methylprop-2-enyl)-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-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is C=C(C)CN1C(=S)NC2c3ccccc3OC1(C)C2C.
What is the InChIKey of 9,13-dimethyl-10-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The InChIKey is CSDOLUFGQHBWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-10(2)9-18-15(20)17-14-11(3)16(18,4)19-13-8-6-5-7-12(13)14/h5-8,11,14H,1,9H2,2-4H3,(H,17,20).
What are the key properties of 9,13-dimethyl-10-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
9,13-dimethyl-10-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione has a molecular weight of 288.42 g/mol, XLogP of 3.24, 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-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is sourced from PubChem (CID 106460822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).