methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate

C8H12F3N3S — CID 115519740

IUPACmethyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate
SMILESCS/C(=N\CCCCC(F)(F)F)NC#N
InChIInChI=1S/C8H12F3N3S/c1-15-7(14-6-12)13-5-3-2-4-8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyUTXUADOAIJNXML-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.51
Rot. Bonds4

About methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate

methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate (PubChem CID 115519740) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate
PubChem CID115519740
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Namemethyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate
SMILESCS/C(=N\CCCCC(F)(F)F)NC#N
InChIInChI=1S/C8H12F3N3S/c1-15-7(14-6-12)13-5-3-2-4-8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyUTXUADOAIJNXML-UHFFFAOYSA-N
XLogP2.51
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.51
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'}

Analyze methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate
CID 14699822
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'-(2,2,3,3-tetrafluoropropyl)carbamimidothioate
CID 106292733
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'-(1,1-difluoropropan-2-yl)carbamimidothioate
CID 127011547
methyl N-cyano-N'-(3-fluoropropyl)carbamimidothioate
CID 130504303
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

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate (CID 115519740) is methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate is CS/C(=N\CCCCC(F)(F)F)NC#N.
What is the InChIKey of methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate?
The InChIKey is UTXUADOAIJNXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-15-7(14-6-12)13-5-3-2-4-8(9,10)11/h2-5H2,1H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate?
methyl N-cyano-N'-(5,5,5-trifluoropentyl)carbamimidothioate has a molecular weight of 239.27 g/mol, XLogP of 2.51, 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'-(5,5,5-trifluoropentyl)carbamimidothioate is sourced from PubChem (CID 115519740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).