methyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate

C12H16FN5O2S2 — CID 169360599

IUPACmethyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate
SMILESCNS(=O)(=O)c1cc(/N=C(/NC#N)SC)c(N(C)C)cc1F
InChIInChI=1S/C12H16FN5O2S2/c1-15-22(19,20)11-6-9(17-12(21-4)16-7-14)10(18(2)3)5-8(11)13/h5-6,15H,1-4H3,(H,16,17)
InChIKeyCVSJIQWCTNYBCR-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.22
Rot. Bonds4

About methyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate (PubChem CID 169360599) has the molecular formula C12H16FN5O2S2 and a molecular weight of 345.43 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate
PubChem CID169360599
Molecular FormulaC12H16FN5O2S2
Molecular Weight345.43 g/mol
Exact Mass345.07
IUPAC Namemethyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate
SMILESCNS(=O)(=O)c1cc(/N=C(/NC#N)SC)c(N(C)C)cc1F
InChIInChI=1S/C12H16FN5O2S2/c1-15-22(19,20)11-6-9(17-12(21-4)16-7-14)10(18(2)3)5-8(11)13/h5-6,15H,1-4H3,(H,16,17)
InChIKeyCVSJIQWCTNYBCR-UHFFFAOYSA-N
XLogP1.22
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate (CID 169360599) is methyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate is CNS(=O)(=O)c1cc(/N=C(/NC#N)SC)c(N(C)C)cc1F.
What is the InChIKey of methyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate?
The InChIKey is CVSJIQWCTNYBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O2S2/c1-15-22(19,20)11-6-9(17-12(21-4)16-7-14)10(18(2)3)5-8(11)13/h5-6,15H,1-4H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate has a molecular weight of 345.43 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-(dimethylamino)-4-fluoro-5-(methylsulfamoyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169360599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).