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

C16H22N2OS — CID 106460814

IUPAC10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCCC(C)N1C(=S)NC2c3ccccc3OC1(C)C2C
InChIInChI=1S/C16H22N2OS/c1-5-10(2)18-15(20)17-14-11(3)16(18,4)19-13-9-7-6-8-12(13)14/h6-11,14H,5H2,1-4H3,(H,17,20)
InChIKeyQEKUWNJOGIAKKU-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.46
Rot. Bonds2

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

10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (PubChem CID 106460814) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.

Molecular Properties

Compound Name10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
PubChem CID106460814
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCCC(C)N1C(=S)NC2c3ccccc3OC1(C)C2C
InChIInChI=1S/C16H22N2OS/c1-5-10(2)18-15(20)17-14-11(3)16(18,4)19-13-9-7-6-8-12(13)14/h6-11,14H,5H2,1-4H3,(H,17,20)
InChIKeyQEKUWNJOGIAKKU-UHFFFAOYSA-N
XLogP3.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione with MolForge

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Related Compounds

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
4,5,9,13-tetramethyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106461010
4-methoxy-9,13-dimethyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460863
6-fluoro-9,13-dimethyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460904
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-(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
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
ethyl (1S,9R,13S)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 6591856
ethyl (1S,9S,13R)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 7125841
(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
6-methoxy-9,13-dimethyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 3669289

Frequently Asked Questions

What is the IUPAC name of 10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The IUPAC name of 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) is 10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione.
What is the SMILES notation for 10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The canonical SMILES for 10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is CCC(C)N1C(=S)NC2c3ccccc3OC1(C)C2C.
What is the InChIKey of 10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The InChIKey is QEKUWNJOGIAKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-5-10(2)18-15(20)17-14-11(3)16(18,4)19-13-9-7-6-8-12(13)14/h6-11,14H,5H2,1-4H3,(H,17,20).
What are the key properties of 10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione has a molecular weight of 290.43 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butan-2-yl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is sourced from PubChem (CID 106460814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).