1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione

C13H15F3N2S — CID 16636996

IUPAC1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione
SMILESCC12CCC(c3c(C(F)(F)F)nc(=S)[nH]c31)C2(C)C
InChIInChI=1S/C13H15F3N2S/c1-11(2)6-4-5-12(11,3)8-7(6)9(13(14,15)16)18-10(19)17-8/h6H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyFMPXSYUWRRBPDK-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.33
Rot. Bonds

About 1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione

1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione (PubChem CID 16636996) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione.

Molecular Properties

Compound Name1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione
PubChem CID16636996
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione
SMILESCC12CCC(c3c(C(F)(F)F)nc(=S)[nH]c31)C2(C)C
InChIInChI=1S/C13H15F3N2S/c1-11(2)6-4-5-12(11,3)8-7(6)9(13(14,15)16)18-10(19)17-8/h6H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyFMPXSYUWRRBPDK-UHFFFAOYSA-N
XLogP4.33
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.33
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 1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione?
The IUPAC name of 1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione (CID 16636996) is 1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione.
What is the SMILES notation for 1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione?
The canonical SMILES for 1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione is CC12CCC(c3c(C(F)(F)F)nc(=S)[nH]c31)C2(C)C.
What is the InChIKey of 1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione?
The InChIKey is FMPXSYUWRRBPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2S/c1-11(2)6-4-5-12(11,3)8-7(6)9(13(14,15)16)18-10(19)17-8/h6H,4-5H2,1-3H3,(H,17,18,19).
What are the key properties of 1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione?
1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione has a molecular weight of 288.34 g/mol, XLogP of 4.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-diene-4-thione is sourced from PubChem (CID 16636996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).