methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate

C6H7F4N3S — CID 106292733

IUPACmethyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate
SMILESCS/C(=N\CC(F)(F)C(F)F)NC#N
InChIInChI=1S/C6H7F4N3S/c1-14-5(13-3-11)12-2-6(9,10)4(7)8/h4H,2H2,1H3,(H,12,13)
InChIKeyQWOIBQOHWABTJP-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.68
Rot. Bonds3

About methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate

methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate (PubChem CID 106292733) has the molecular formula C6H7F4N3S and a molecular weight of 229.20 g/mol. Its IUPAC name is methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate
PubChem CID106292733
Molecular FormulaC6H7F4N3S
Molecular Weight229.20 g/mol
Exact Mass229.03
IUPAC Namemethyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate
SMILESCS/C(=N\CC(F)(F)C(F)F)NC#N
InChIInChI=1S/C6H7F4N3S/c1-14-5(13-3-11)12-2-6(9,10)4(7)8/h4H,2H2,1H3,(H,12,13)
InChIKeyQWOIBQOHWABTJP-UHFFFAOYSA-N
XLogP1.68
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate
CID 14699822
methyl N,N'-bis(2,2,2-trifluoroethyl)carbamimidothioate
CID 20187301
methyl N'-(2,2,2-trifluoroethyl)carbamimidothioate
CID 20202854
1-Cyano-3-(4,4,5,5,5-pentafluoropentyl)-2-methylisothiourea
CID 22033240
methyl N-cyano-N'-(3,3,3-trifluoropropyl)carbamimidothioate
CID 80489079
methyl N-cyano-N'-(4,4,4-trifluorobutan-2-yl)carbamimidothioate
CID 105935684
methyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate
CID 115407160
methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate
CID 115519697
methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate
CID 115519740
methyl N'-(2,2,3,3,4,4,4-heptafluorobutyl)carbamimidothioate
CID 124159369
methyl N-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate
CID 127011547
methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate
CID 130504303

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate (CID 106292733) is methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate is CS/C(=N\CC(F)(F)C(F)F)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate?
The InChIKey is QWOIBQOHWABTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F4N3S/c1-14-5(13-3-11)12-2-6(9,10)4(7)8/h4H,2H2,1H3,(H,12,13).
What are the key properties of methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate?
methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate has a molecular weight of 229.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate is sourced from PubChem (CID 106292733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).