methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate

C15H14F2N2S — CID 171986791

IUPACmethyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate
SMILESCS/C(N)=N\C(c1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C15H14F2N2S/c1-20-15(18)19-14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)17/h2-9,14H,1H3,(H2,18,19)
InChIKeyXWWTUSGCTYFTOS-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.73
Rot. Bonds3

About methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate

methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate (PubChem CID 171986791) has the molecular formula C15H14F2N2S and a molecular weight of 292.35 g/mol. Its IUPAC name is methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate
PubChem CID171986791
Molecular FormulaC15H14F2N2S
Molecular Weight292.35 g/mol
Exact Mass292.08
IUPAC Namemethyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate
SMILESCS/C(N)=N\C(c1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C15H14F2N2S/c1-20-15(18)19-14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)17/h2-9,14H,1H3,(H2,18,19)
InChIKeyXWWTUSGCTYFTOS-UHFFFAOYSA-N
XLogP3.73
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.73
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 methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate?
The IUPAC name of methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate (CID 171986791) is methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate is CS/C(N)=N\C(c1ccc(F)cc1)c1ccccc1F.
What is the InChIKey of methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate?
The InChIKey is XWWTUSGCTYFTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S/c1-20-15(18)19-14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)17/h2-9,14H,1H3,(H2,18,19).
What are the key properties of methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate?
methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate has a molecular weight of 292.35 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(2-fluorophenyl)-(4-fluorophenyl)methyl]carbamimidothioate is sourced from PubChem (CID 171986791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).