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

C19H19FN2OS — CID 16956300

IUPAC4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCc1ccc2c(c1)C1CC(C)(O2)N(c2ccc(F)cc2)C(=S)N1
InChIInChI=1S/C19H19FN2OS/c1-3-12-4-9-17-15(10-12)16-11-19(2,23-17)22(18(24)21-16)14-7-5-13(20)6-8-14/h4-10,16H,3,11H2,1-2H3,(H,21,24)
InChIKeyKMAMYELVICOFMI-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.32
Rot. Bonds2

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

4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 16956300) has the molecular formula C19H19FN2OS and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID16956300
Molecular FormulaC19H19FN2OS
Molecular Weight342.44 g/mol
Exact Mass342.12
IUPAC Name4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCc1ccc2c(c1)C1CC(C)(O2)N(c2ccc(F)cc2)C(=S)N1
InChIInChI=1S/C19H19FN2OS/c1-3-12-4-9-17-15(10-12)16-11-19(2,23-17)22(18(24)21-16)14-7-5-13(20)6-8-14/h4-10,16H,3,11H2,1-2H3,(H,21,24)
InChIKeyKMAMYELVICOFMI-UHFFFAOYSA-N
XLogP4.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.32
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 4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 16956300) is 4-ethyl-10-(4-fluorophenyl)-9-methyl-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-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CCc1ccc2c(c1)C1CC(C)(O2)N(c2ccc(F)cc2)C(=S)N1.
What is the InChIKey of 4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is KMAMYELVICOFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2OS/c1-3-12-4-9-17-15(10-12)16-11-19(2,23-17)22(18(24)21-16)14-7-5-13(20)6-8-14/h4-10,16H,3,11H2,1-2H3,(H,21,24).
What are the key properties of 4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 342.44 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 16956300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).