bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate

C16H16F2N2S — CID 8774927

IUPACbis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H16F2N2S/c1-2-20-16(19)21-15(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15H,2H2,1H3,(H2,19,20)
InChIKeyJGGGYJSNNZPWJG-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.12
Rot. Bonds4

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

bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate (PubChem CID 8774927) has the molecular formula C16H16F2N2S and a molecular weight of 306.38 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate
PubChem CID8774927
Molecular FormulaC16H16F2N2S
Molecular Weight306.38 g/mol
Exact Mass306.10
IUPAC Namebis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H16F2N2S/c1-2-20-16(19)21-15(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15H,2H2,1H3,(H2,19,20)
InChIKeyJGGGYJSNNZPWJG-UHFFFAOYSA-N
XLogP4.12
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.12
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

bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775048
N'-ethyl-2-(4-fluorophenyl)sulfanylethanimidamide
CID 66065533
benzhydryl N'-(2-phenylethyl)carbamimidothioate
CID 8775421
2-ethylguanidine;fluorobenzene;hydrochloride
CID 175305012
bis(4-fluorophenyl)methylsilane
CID 71348038
2-(4-fluorophenyl)sulfanyl-N'-propylethanimidamide
CID 66065534
1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine
CID 21492988
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111056502
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
(S)-(4-ethylsulfanylphenyl)-(4-fluorophenyl)methanol
CID 7154353
(2-amino-2-oxoethyl) 2-[bis(4-fluorophenyl)methylsulfanyl]acetate
CID 7752640
1-butan-2-yl-4-fluorobenzene
CID 11829648

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate?
The IUPAC name of bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate (CID 8774927) is bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate.
What is the SMILES notation for bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate?
The canonical SMILES for bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate is CC/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate?
The InChIKey is JGGGYJSNNZPWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2S/c1-2-20-16(19)21-15(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15H,2H2,1H3,(H2,19,20).
What are the key properties of bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate?
bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate has a molecular weight of 306.38 g/mol, XLogP of 4.12, 4 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'-ethylcarbamimidothioate is sourced from PubChem (CID 8774927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).