methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate

C8H10F5N3S — CID 22033240

IUPACmethyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate
SMILESCS/C(=N\CCCC(F)(F)C(F)(F)F)NC#N
InChIInChI=1S/C8H10F5N3S/c1-17-6(16-5-14)15-4-2-3-7(9,10)8(11,12)13/h2-4H2,1H3,(H,15,16)
InChIKeyRAPLPGVGQWVFQP-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.75
Rot. Bonds4

About methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate

methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate (PubChem CID 22033240) has the molecular formula C8H10F5N3S and a molecular weight of 275.25 g/mol. Its IUPAC name is methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate
PubChem CID22033240
Molecular FormulaC8H10F5N3S
Molecular Weight275.25 g/mol
Exact Mass275.05
IUPAC Namemethyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate
SMILESCS/C(=N\CCCC(F)(F)C(F)(F)F)NC#N
InChIInChI=1S/C8H10F5N3S/c1-17-6(16-5-14)15-4-2-3-7(9,10)8(11,12)13/h2-4H2,1H3,(H,15,16)
InChIKeyRAPLPGVGQWVFQP-UHFFFAOYSA-N
XLogP2.75
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-(3,3,3-trifluoropropyl)carbamimidothioate
CID 80489079
methyl N-cyano-N'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate
CID 106292733
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'-(3,3-difluorocyclopentyl)carbamimidothioate
CID 130639307
methyl N-cyano-N'-[(3,3-difluorocyclobutyl)methyl]carbamimidothioate
CID 130758491
n'-Cyano-n-(2,2-difluoropropyl)(methylsulfanyl)methanimidamide
CID 164645494
methyl N-cyano-N'-pentylcarbamimidothioate
CID 80489895

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate (CID 22033240) is methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate is CS/C(=N\CCCC(F)(F)C(F)(F)F)NC#N.
What is the InChIKey of methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate?
The InChIKey is RAPLPGVGQWVFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F5N3S/c1-17-6(16-5-14)15-4-2-3-7(9,10)8(11,12)13/h2-4H2,1H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate?
methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate has a molecular weight of 275.25 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4,4,5,5,5-pentafluoropentyl)carbamimidothioate is sourced from PubChem (CID 22033240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).