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

C16H22N2OS — CID 106460619

IUPAC10-butan-2-yl-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCCC(C)N1C(=S)NC2CC1(C)Oc1c(C)cccc12
InChIInChI=1S/C16H22N2OS/c1-5-11(3)18-15(20)17-13-9-16(18,4)19-14-10(2)7-6-8-12(13)14/h6-8,11,13H,5,9H2,1-4H3,(H,17,20)
InChIKeyMADPMLWCCWQXIC-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.52
Rot. Bonds2

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

10-butan-2-yl-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (PubChem CID 106460619) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 10-butan-2-yl-6,9-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-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
PubChem CID106460619
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name10-butan-2-yl-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
SMILESCCC(C)N1C(=S)NC2CC1(C)Oc1c(C)cccc12
InChIInChI=1S/C16H22N2OS/c1-5-11(3)18-15(20)17-13-9-16(18,4)19-14-10(2)7-6-8-12(13)14/h6-8,11,13H,5,9H2,1-4H3,(H,17,20)
InChIKeyMADPMLWCCWQXIC-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-butan-2-yl-6,9-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-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione (CID 106460619) is 10-butan-2-yl-6,9-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-6,9-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-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is CCC(C)N1C(=S)NC2CC1(C)Oc1c(C)cccc12.
What is the InChIKey of 10-butan-2-yl-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
The InChIKey is MADPMLWCCWQXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-5-11(3)18-15(20)17-13-9-16(18,4)19-14-10(2)7-6-8-12(13)14/h6-8,11,13H,5,9H2,1-4H3,(H,17,20).
What are the key properties of 10-butan-2-yl-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione?
10-butan-2-yl-6,9-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 3.52, 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-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione is sourced from PubChem (CID 106460619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).