bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate

C22H20F2N2S — CID 8775420

IUPACbis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
SMILESN/C(=N\CCc1ccccc1)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H20F2N2S/c23-19-10-6-17(7-11-19)21(18-8-12-20(24)13-9-18)27-22(25)26-15-14-16-4-2-1-3-5-16/h1-13,21H,14-15H2,(H2,25,26)
InChIKeyJULISBXWHVBEAD-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.34
Rot. Bonds6

About bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate

bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate (PubChem CID 8775420) has the molecular formula C22H20F2N2S and a molecular weight of 382.48 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
PubChem CID8775420
Molecular FormulaC22H20F2N2S
Molecular Weight382.48 g/mol
Exact Mass382.13
IUPAC Namebis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
SMILESN/C(=N\CCc1ccccc1)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H20F2N2S/c23-19-10-6-17(7-11-19)21(18-8-12-20(24)13-9-18)27-22(25)26-15-14-16-4-2-1-3-5-16/h1-13,21H,14-15H2,(H2,25,26)
InChIKeyJULISBXWHVBEAD-UHFFFAOYSA-N
XLogP5.34
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.34
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 bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate?
The IUPAC name of bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate (CID 8775420) is bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate.
What is the SMILES notation for bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate?
The canonical SMILES for bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate is N/C(=N\CCc1ccccc1)SC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate?
The InChIKey is JULISBXWHVBEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2S/c23-19-10-6-17(7-11-19)21(18-8-12-20(24)13-9-18)27-22(25)26-15-14-16-4-2-1-3-5-16/h1-13,21H,14-15H2,(H2,25,26).
What are the key properties of bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate?
bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate has a molecular weight of 382.48 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate is sourced from PubChem (CID 8775420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).