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

C18H17FN2OS2 — CID 46369516

IUPAC4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCSc1cccc(N2C(=S)NC3CC2(C)Oc2ccc(F)cc23)c1
InChIInChI=1S/C18H17FN2OS2/c1-18-10-15(14-8-11(19)6-7-16(14)22-18)20-17(23)21(18)12-4-3-5-13(9-12)24-2/h3-9,15H,10H2,1-2H3,(H,20,23)
InChIKeyYCVMYNSXJKSIHU-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.48
Rot. Bonds2

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

4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 46369516) has the molecular formula C18H17FN2OS2 and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID46369516
Molecular FormulaC18H17FN2OS2
Molecular Weight360.48 g/mol
Exact Mass360.08
IUPAC Name4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCSc1cccc(N2C(=S)NC3CC2(C)Oc2ccc(F)cc23)c1
InChIInChI=1S/C18H17FN2OS2/c1-18-10-15(14-8-11(19)6-7-16(14)22-18)20-17(23)21(18)12-4-3-5-13(9-12)24-2/h3-9,15H,10H2,1-2H3,(H,20,23)
InChIKeyYCVMYNSXJKSIHU-UHFFFAOYSA-N
XLogP4.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 46369516) is 4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-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-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CSc1cccc(N2C(=S)NC3CC2(C)Oc2ccc(F)cc23)c1.
What is the InChIKey of 4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is YCVMYNSXJKSIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS2/c1-18-10-15(14-8-11(19)6-7-16(14)22-18)20-17(23)21(18)12-4-3-5-13(9-12)24-2/h3-9,15H,10H2,1-2H3,(H,20,23).
What are the key properties of 4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 360.48 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 46369516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).