bis(4-fluorophenyl)methyl N'-butylcarbamimidothioate

C18H20F2N2S — CID 8776225

IUPACbis(4-fluorophenyl)methyl N'-butylcarbamimidothioate
SMILESCCCC/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N2S/c1-2-3-12-22-18(21)23-17(13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-11,17H,2-3,12H2,1H3,(H2,21,22)
InChIKeyIRJYSSRFFRZIIG-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.90
Rot. Bonds6

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

bis(4-fluorophenyl)methyl N'-butylcarbamimidothioate (PubChem CID 8776225) has the molecular formula C18H20F2N2S and a molecular weight of 334.44 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl N'-butylcarbamimidothioate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl N'-butylcarbamimidothioate
PubChem CID8776225
Molecular FormulaC18H20F2N2S
Molecular Weight334.44 g/mol
Exact Mass334.13
IUPAC Namebis(4-fluorophenyl)methyl N'-butylcarbamimidothioate
SMILESCCCC/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N2S/c1-2-3-12-22-18(21)23-17(13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-11,17H,2-3,12H2,1H3,(H2,21,22)
InChIKeyIRJYSSRFFRZIIG-UHFFFAOYSA-N
XLogP4.90
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-butylcarbamimidothioate?
The IUPAC name of bis(4-fluorophenyl)methyl N'-butylcarbamimidothioate (CID 8776225) is bis(4-fluorophenyl)methyl N'-butylcarbamimidothioate.
What is the SMILES notation for bis(4-fluorophenyl)methyl N'-butylcarbamimidothioate?
The canonical SMILES for bis(4-fluorophenyl)methyl N'-butylcarbamimidothioate is CCCC/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)methyl N'-butylcarbamimidothioate?
The InChIKey is IRJYSSRFFRZIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2S/c1-2-3-12-22-18(21)23-17(13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-11,17H,2-3,12H2,1H3,(H2,21,22).
What are the key properties of bis(4-fluorophenyl)methyl N'-butylcarbamimidothioate?
bis(4-fluorophenyl)methyl N'-butylcarbamimidothioate has a molecular weight of 334.44 g/mol, XLogP of 4.90, 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'-butylcarbamimidothioate is sourced from PubChem (CID 8776225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).