10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C15H20N2OS — CID 106460720

IUPAC10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCN1C(=S)NC2CC1(C)Oc1cc(C)c(C)cc12
InChIInChI=1S/C15H20N2OS/c1-5-17-14(19)16-12-8-15(17,4)18-13-7-10(3)9(2)6-11(12)13/h6-7,12H,5,8H2,1-4H3,(H,16,19)
InChIKeyLQIOROCXWRZBTO-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.05
Rot. Bonds1

About 10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 106460720) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID106460720
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCN1C(=S)NC2CC1(C)Oc1cc(C)c(C)cc12
InChIInChI=1S/C15H20N2OS/c1-5-17-14(19)16-12-8-15(17,4)18-13-7-10(3)9(2)6-11(12)13/h6-7,12H,5,8H2,1-4H3,(H,16,19)
InChIKeyLQIOROCXWRZBTO-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione with MolForge

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Related Compounds

4,5,9-trimethyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460433
4,5,9-trimethyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460435
methyl (1R,9R)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7246359
4,6-dichloro-10-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460563
4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460485
10-ethyl-5,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 138008664
4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460634
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
(1S,9R)-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 98177190
(1S,9R)-4-bromo-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98352912
(1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98352916
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

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 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) is 10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CCN1C(=S)NC2CC1(C)Oc1cc(C)c(C)cc12.
What is the InChIKey of 10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is LQIOROCXWRZBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-5-17-14(19)16-12-8-15(17,4)18-13-7-10(3)9(2)6-11(12)13/h6-7,12H,5,8H2,1-4H3,(H,16,19).
What are the key properties of 10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 276.40 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 106460720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).