5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione

C16H14FN3S — CID 166175119

IUPAC5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione
SMILESCn1c(-c2ccc(F)cc2)cc2c(=S)n3c(nc21)CCC3
InChIInChI=1S/C16H14FN3S/c1-19-13(10-4-6-11(17)7-5-10)9-12-15(19)18-14-3-2-8-20(14)16(12)21/h4-7,9H,2-3,8H2,1H3
InChIKeyRQEBQESFBYFVNQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.86
Rot. Bonds1

About 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione

5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione (PubChem CID 166175119) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione
PubChem CID166175119
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione
SMILESCn1c(-c2ccc(F)cc2)cc2c(=S)n3c(nc21)CCC3
InChIInChI=1S/C16H14FN3S/c1-19-13(10-4-6-11(17)7-5-10)9-12-15(19)18-14-3-2-8-20(14)16(12)21/h4-7,9H,2-3,8H2,1H3
InChIKeyRQEBQESFBYFVNQ-UHFFFAOYSA-N
XLogP3.86
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione?
The IUPAC name of 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione (CID 166175119) is 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione.
What is the SMILES notation for 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione?
The canonical SMILES for 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione is Cn1c(-c2ccc(F)cc2)cc2c(=S)n3c(nc21)CCC3.
What is the InChIKey of 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione?
The InChIKey is RQEBQESFBYFVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c1-19-13(10-4-6-11(17)7-5-10)9-12-15(19)18-14-3-2-8-20(14)16(12)21/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione?
5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione has a molecular weight of 299.37 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2-thione is sourced from PubChem (CID 166175119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).