N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide

C27H25F3N2S — CID 51360957

IUPACN-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide
SMILESFC(F)(F)c1ccc(-c2cccc3c2C2CC3CCN2C(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C27H25F3N2S/c28-27(29,30)21-11-9-19(10-12-21)22-7-4-8-23-20-14-16-32(24(17-20)25(22)23)26(33)31-15-13-18-5-2-1-3-6-18/h1-12,20,24H,13-17H2,(H,31,33)
InChIKeyQRLOPIIXHGLMLV-UHFFFAOYSA-N
MW466.57 g/mol
LogP6.72
Rot. Bonds4

About N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide

N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide (PubChem CID 51360957) has the molecular formula C27H25F3N2S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide
PubChem CID51360957
Molecular FormulaC27H25F3N2S
Molecular Weight466.57 g/mol
Exact Mass466.17
IUPAC NameN-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide
SMILESFC(F)(F)c1ccc(-c2cccc3c2C2CC3CCN2C(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C27H25F3N2S/c28-27(29,30)21-11-9-19(10-12-21)22-7-4-8-23-20-14-16-32(24(17-20)25(22)23)26(33)31-15-13-18-5-2-1-3-6-18/h1-12,20,24H,13-17H2,(H,31,33)
InChIKeyQRLOPIIXHGLMLV-UHFFFAOYSA-N
XLogP6.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide?
The IUPAC name of N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide (CID 51360957) is N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide.
What is the SMILES notation for N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide?
The canonical SMILES for N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide is FC(F)(F)c1ccc(-c2cccc3c2C2CC3CCN2C(=S)NCCc2ccccc2)cc1.
What is the InChIKey of N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide?
The InChIKey is QRLOPIIXHGLMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2S/c28-27(29,30)21-11-9-19(10-12-21)22-7-4-8-23-20-14-16-32(24(17-20)25(22)23)26(33)31-15-13-18-5-2-1-3-6-18/h1-12,20,24H,13-17H2,(H,31,33).
What are the key properties of N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide?
N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide has a molecular weight of 466.57 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carbothioamide is sourced from PubChem (CID 51360957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).