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

C5H7F2N3S — CID 115407160

IUPACmethyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate
SMILESCS/C(=N\CC(F)F)NC#N
InChIInChI=1S/C5H7F2N3S/c1-11-5(10-3-8)9-2-4(6)7/h4H,2H2,1H3,(H,9,10)
InChIKeyZPQYTMXBVANCMB-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.04
Rot. Bonds2

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

methyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate (PubChem CID 115407160) has the molecular formula C5H7F2N3S and a molecular weight of 179.20 g/mol. Its IUPAC name is methyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate
PubChem CID115407160
Molecular FormulaC5H7F2N3S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Namemethyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate
SMILESCS/C(=N\CC(F)F)NC#N
InChIInChI=1S/C5H7F2N3S/c1-11-5(10-3-8)9-2-4(6)7/h4H,2H2,1H3,(H,9,10)
InChIKeyZPQYTMXBVANCMB-UHFFFAOYSA-N
XLogP1.04
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.04
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

methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate
CID 14699822
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'-(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-difluoroethyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate (CID 115407160) is methyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate is CS/C(=N\CC(F)F)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate?
The InChIKey is ZPQYTMXBVANCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3S/c1-11-5(10-3-8)9-2-4(6)7/h4H,2H2,1H3,(H,9,10).
What are the key properties of methyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate?
methyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate has a molecular weight of 179.20 g/mol, XLogP of 1.04, 2 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-difluoroethyl)carbamimidothioate is sourced from PubChem (CID 115407160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).