bis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate

C22H20F2N2S — CID 8775655

IUPACbis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate
SMILESC[C@@H](/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H20F2N2S/c1-15(16-5-3-2-4-6-16)26-22(25)27-21(17-7-11-19(23)12-8-17)18-9-13-20(24)14-10-18/h2-15,21H,1H3,(H2,25,26)/t15-/m1/s1
InChIKeyMMIIMIMHZMDAQU-OAHLLOKOSA-N
MW382.48 g/mol
LogP5.86
Rot. Bonds5

About bis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate

bis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate (PubChem CID 8775655) has the molecular formula C22H20F2N2S and a molecular weight of 382.48 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate
PubChem CID8775655
Molecular FormulaC22H20F2N2S
Molecular Weight382.48 g/mol
Exact Mass382.13
IUPAC Namebis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate
SMILESC[C@@H](/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H20F2N2S/c1-15(16-5-3-2-4-6-16)26-22(25)27-21(17-7-11-19(23)12-8-17)18-9-13-20(24)14-10-18/h2-15,21H,1H3,(H2,25,26)/t15-/m1/s1
InChIKeyMMIIMIMHZMDAQU-OAHLLOKOSA-N
XLogP5.86
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.86
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'-[(1R)-1-phenylethyl]carbamimidothioate?
The IUPAC name of bis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate (CID 8775655) is bis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate.
What is the SMILES notation for bis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate?
The canonical SMILES for bis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate is C[C@@H](/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of bis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate?
The InChIKey is MMIIMIMHZMDAQU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20F2N2S/c1-15(16-5-3-2-4-6-16)26-22(25)27-21(17-7-11-19(23)12-8-17)18-9-13-20(24)14-10-18/h2-15,21H,1H3,(H2,25,26)/t15-/m1/s1.
What are the key properties of bis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate?
bis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate has a molecular weight of 382.48 g/mol, XLogP of 5.86, 5 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'-[(1R)-1-phenylethyl]carbamimidothioate is sourced from PubChem (CID 8775655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).