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

C17H24N2OS — CID 106461010

IUPAC4,5,9,13-tetramethyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCc1cc2c(cc1C)C1NC(=S)N(C(C)C)C(C)(O2)C1C
InChIInChI=1S/C17H24N2OS/c1-9(2)19-16(21)18-15-12(5)17(19,6)20-14-8-11(4)10(3)7-13(14)15/h7-9,12,15H,1-6H3,(H,18,21)
InChIKeyQKEHGUXUOIVMBG-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.69
Rot. Bonds1

About 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

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 (PubChem CID 106461010) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5,9,13-tetramethyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID106461010
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name4,5,9,13-tetramethyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCc1cc2c(cc1C)C1NC(=S)N(C(C)C)C(C)(O2)C1C
InChIInChI=1S/C17H24N2OS/c1-9(2)19-16(21)18-15-12(5)17(19,6)20-14-8-11(4)10(3)7-13(14)15/h7-9,12,15H,1-6H3,(H,18,21)
InChIKeyQKEHGUXUOIVMBG-UHFFFAOYSA-N
XLogP3.69
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
(1S,9R,13R)-9,13-dimethyl-10-(2-methylphenyl)-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98148662
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
(1R,9S,13S)-10-(2,3-dimethylphenyl)-9,13-dimethyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 100892099
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
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
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
(1S,9R,13R)-10-(3-chlorophenyl)-9,13-dimethyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 50904347
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(cc1C)C1NC(=S)N(C(C)C)C(C)(O2)C1C.
What is the InChIKey of 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?
The InChIKey is QKEHGUXUOIVMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-9(2)19-16(21)18-15-12(5)17(19,6)20-14-8-11(4)10(3)7-13(14)15/h7-9,12,15H,1-6H3,(H,18,21).
What are the key properties of 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?
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 has a molecular weight of 304.46 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 106461010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).