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

C13H16N2O2S — CID 106460592

IUPAC5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCOc1ccc2c(c1)OC1(C)CC2NC(=S)N1C
InChIInChI=1S/C13H16N2O2S/c1-13-7-10(14-12(18)15(13)2)9-5-4-8(16-3)6-11(9)17-13/h4-6,10H,7H2,1-3H3,(H,14,18)
InChIKeyQSSPBJZDDZDGIL-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.05
Rot. Bonds1

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

5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 106460592) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID106460592
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCOc1ccc2c(c1)OC1(C)CC2NC(=S)N1C
InChIInChI=1S/C13H16N2O2S/c1-13-7-10(14-12(18)15(13)2)9-5-4-8(16-3)6-11(9)17-13/h4-6,10H,7H2,1-3H3,(H,14,18)
InChIKeyQSSPBJZDDZDGIL-UHFFFAOYSA-N
XLogP2.05
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-cyclopropyl-5-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460594
5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460596
5-methoxy-3,9-dimethyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460717
10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4075791
9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4608057
4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460295
(1R,9R)-10-(3-methoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7183378
10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460720
(4S)-7-methoxy-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 96653094
5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 23602593
10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 43840776
(4S)-2-cyclopropyl-7-methoxy-2-methyl-3,4-dihydrochromen-4-ol
CID 104948836

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 106460592) is 5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is COc1ccc2c(c1)OC1(C)CC2NC(=S)N1C.
What is the InChIKey of 5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is QSSPBJZDDZDGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13-7-10(14-12(18)15(13)2)9-5-4-8(16-3)6-11(9)17-13/h4-6,10H,7H2,1-3H3,(H,14,18).
What are the key properties of 5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 264.35 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 106460592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).