phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate

C21H17F3N2S — CID 138974906

IUPACphenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate
SMILESFC(F)(F)c1ccccc1N/C(=N/Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H17F3N2S/c22-21(23,24)18-13-7-8-14-19(18)26-20(27-17-11-5-2-6-12-17)25-15-16-9-3-1-4-10-16/h1-14H,15H2,(H,25,26)
InChIKeyYZDQOKMNOPLBOL-UHFFFAOYSA-N
MW386.44 g/mol
LogP6.47
Rot. Bonds4

About phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate

phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 138974906) has the molecular formula C21H17F3N2S and a molecular weight of 386.44 g/mol. Its IUPAC name is phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namephenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID138974906
Molecular FormulaC21H17F3N2S
Molecular Weight386.44 g/mol
Exact Mass386.11
IUPAC Namephenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate
SMILESFC(F)(F)c1ccccc1N/C(=N/Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H17F3N2S/c22-21(23,24)18-13-7-8-14-19(18)26-20(27-17-11-5-2-6-12-17)25-15-16-9-3-1-4-10-16/h1-14H,15H2,(H,25,26)
InChIKeyYZDQOKMNOPLBOL-UHFFFAOYSA-N
XLogP6.47
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate (CID 138974906) is phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate is FC(F)(F)c1ccccc1N/C(=N/Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is YZDQOKMNOPLBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2S/c22-21(23,24)18-13-7-8-14-19(18)26-20(27-17-11-5-2-6-12-17)25-15-16-9-3-1-4-10-16/h1-14H,15H2,(H,25,26).
What are the key properties of phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate?
phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 386.44 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N'-benzyl-N-[2-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 138974906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).