(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate

C9H9FN4S — CID 107120195

IUPAC(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate
SMILESN#Cc1cccc(CS/C(N)=N\N)c1F
InChIInChI=1S/C9H9FN4S/c10-8-6(4-11)2-1-3-7(8)5-15-9(12)14-13/h1-3H,5,13H2,(H2,12,14)
InChIKeyWVGBHWQVEOEKQI-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.12
Rot. Bonds2

About (3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate

(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate (PubChem CID 107120195) has the molecular formula C9H9FN4S and a molecular weight of 224.26 g/mol. Its IUPAC name is (3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate
PubChem CID107120195
Molecular FormulaC9H9FN4S
Molecular Weight224.26 g/mol
Exact Mass224.05
IUPAC Name(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate
SMILESN#Cc1cccc(CS/C(N)=N\N)c1F
InChIInChI=1S/C9H9FN4S/c10-8-6(4-11)2-1-3-7(8)5-15-9(12)14-13/h1-3H,5,13H2,(H2,12,14)
InChIKeyWVGBHWQVEOEKQI-UHFFFAOYSA-N
XLogP1.12
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
3-(benzylsulfanylmethyl)-2-fluorobenzonitrile
CID 103886667
3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107119986
3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107118287
(2-chlorophenyl)methyl N'-aminocarbamimidothioate
CID 134100119
3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118300
3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile
CID 103912199
3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile
CID 103912333
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232
2-fluoro-3-(oxetan-3-ylsulfanylmethyl)benzonitrile
CID 107118343
2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103886676
3-[(3-amino-2-pyridinyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118270

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate (CID 107120195) is (3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate is N#Cc1cccc(CS/C(N)=N\N)c1F.
What is the InChIKey of (3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate?
The InChIKey is WVGBHWQVEOEKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4S/c10-8-6(4-11)2-1-3-7(8)5-15-9(12)14-13/h1-3H,5,13H2,(H2,12,14).
What are the key properties of (3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate?
(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate has a molecular weight of 224.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 107120195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).