methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate

C10H11FN4S — CID 2805837

IUPACmethyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\Cc1c(N)cccc1F)NC#N
InChIInChI=1S/C10H11FN4S/c1-16-10(15-6-12)14-5-7-8(11)3-2-4-9(7)13/h2-4H,5,13H2,1H3,(H,14,15)
InChIKeyTXDSAGJUUQQVIB-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.70
Rot. Bonds2

About methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate

methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate (PubChem CID 2805837) has the molecular formula C10H11FN4S and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate
PubChem CID2805837
Molecular FormulaC10H11FN4S
Molecular Weight238.29 g/mol
Exact Mass238.07
IUPAC Namemethyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\Cc1c(N)cccc1F)NC#N
InChIInChI=1S/C10H11FN4S/c1-16-10(15-6-12)14-5-7-8(11)3-2-4-9(7)13/h2-4H,5,13H2,1H3,(H,14,15)
InChIKeyTXDSAGJUUQQVIB-UHFFFAOYSA-N
XLogP1.70
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate (CID 2805837) is methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate is CS/C(=N\Cc1c(N)cccc1F)NC#N.
What is the InChIKey of methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate?
The InChIKey is TXDSAGJUUQQVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4S/c1-16-10(15-6-12)14-5-7-8(11)3-2-4-9(7)13/h2-4H,5,13H2,1H3,(H,14,15).
What are the key properties of methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate?
methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate has a molecular weight of 238.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 2805837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).