bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate

C21H18F2N2S — CID 8776085

IUPACbis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate
SMILESN/C(=N\Cc1ccccc1)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H18F2N2S/c22-18-10-6-16(7-11-18)20(17-8-12-19(23)13-9-17)26-21(24)25-14-15-4-2-1-3-5-15/h1-13,20H,14H2,(H2,24,25)
InChIKeySXLSWTWIJPPANR-UHFFFAOYSA-N
MW368.45 g/mol
LogP5.30
Rot. Bonds5

About bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate

bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate (PubChem CID 8776085) has the molecular formula C21H18F2N2S and a molecular weight of 368.45 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate
PubChem CID8776085
Molecular FormulaC21H18F2N2S
Molecular Weight368.45 g/mol
Exact Mass368.12
IUPAC Namebis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate
SMILESN/C(=N\Cc1ccccc1)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H18F2N2S/c22-18-10-6-16(7-11-18)20(17-8-12-19(23)13-9-17)26-21(24)25-14-15-4-2-1-3-5-15/h1-13,20H,14H2,(H2,24,25)
InChIKeySXLSWTWIJPPANR-UHFFFAOYSA-N
XLogP5.30
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.30
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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Related Compounds

(4R,5S)-2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 45273183
(4s)-4-(2,4-Difluorophenyl)-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine
CID 90657111
N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512250
Benzyl N-benzylcarbamimidothioate--hydrogen chloride (1/1)
CID 3056804
4-(4-Fluorophenyl)-6-phenyl-4 h-1,3-thiazin-2-amine
CID 11185215
4-(3,4-Difluorophenyl)-6-phenyl-4 h-1,3-thiazin-2-amine
CID 129874407
4-phenyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 12402628
methyl N-[bis(4-fluorophenyl)methyl]imidothiocarbamate
CID 6341940
1,1,1-trifluoro-N-[4-(4-fluorophenyl)-4,5-diphenyl-5H-1,3-thiazol-2-yl]methanesulfonamide
CID 19385954
methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate
CID 19861111
2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 56659110
4-(4-Fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 57627983

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate?
The IUPAC name of bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate (CID 8776085) is bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate.
What is the SMILES notation for bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate?
The canonical SMILES for bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate is N/C(=N\Cc1ccccc1)SC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate?
The InChIKey is SXLSWTWIJPPANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2S/c22-18-10-6-16(7-11-18)20(17-8-12-19(23)13-9-17)26-21(24)25-14-15-4-2-1-3-5-15/h1-13,20H,14H2,(H2,24,25).
What are the key properties of bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate?
bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate has a molecular weight of 368.45 g/mol, XLogP of 5.30, 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'-benzylcarbamimidothioate is sourced from PubChem (CID 8776085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).