methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate

C5H6F3N3S — CID 14699822

IUPACmethyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate
SMILESCS/C(=N\CC(F)(F)F)NC#N
InChIInChI=1S/C5H6F3N3S/c1-12-4(11-3-9)10-2-5(6,7)8/h2H2,1H3,(H,10,11)
InChIKeyMXRRFLNFYRKHSW-UHFFFAOYSA-N
MW197.18 g/mol
LogP1.34
Rot. Bonds1

About methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate

methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate (PubChem CID 14699822) has the molecular formula C5H6F3N3S and a molecular weight of 197.18 g/mol. Its IUPAC name is methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate
PubChem CID14699822
Molecular FormulaC5H6F3N3S
Molecular Weight197.18 g/mol
Exact Mass197.02
IUPAC Namemethyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate
SMILESCS/C(=N\CC(F)(F)F)NC#N
InChIInChI=1S/C5H6F3N3S/c1-12-4(11-3-9)10-2-5(6,7)8/h2H2,1H3,(H,10,11)
InChIKeyMXRRFLNFYRKHSW-UHFFFAOYSA-N
XLogP1.34
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 51.34
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'}

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Related Compounds

2,2,2-trifluoroethyl-S-methylisothiourea hydroiodide
CID 20202853
methyl N'-(2,2,2-trifluoroethyl)carbamimidothioate
CID 20202854
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'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate
CID 106292733
methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate
CID 106428736
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-cyano-N'-(1,1-difluoropropan-2-yl)carbamimidothioate
CID 127011547
methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate
CID 130504303
n'-Cyano-n-(2,2-difluoropropyl)(methylsulfanyl)methanimidamide
CID 164645494

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate (CID 14699822) is methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate is CS/C(=N\CC(F)(F)F)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate?
The InChIKey is MXRRFLNFYRKHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3S/c1-12-4(11-3-9)10-2-5(6,7)8/h2H2,1H3,(H,10,11).
What are the key properties of methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate?
methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate has a molecular weight of 197.18 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate is sourced from PubChem (CID 14699822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).