methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate

C7H10F3N3S — CID 115519697

IUPACmethyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate
SMILESCS/C(=N\CCCC(F)(F)F)NC#N
InChIInChI=1S/C7H10F3N3S/c1-14-6(13-5-11)12-4-2-3-7(8,9)10/h2-4H2,1H3,(H,12,13)
InChIKeyCKTJVHFYGYLLDS-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.12
Rot. Bonds3

About methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate

methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate (PubChem CID 115519697) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate
PubChem CID115519697
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Namemethyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate
SMILESCS/C(=N\CCCC(F)(F)F)NC#N
InChIInChI=1S/C7H10F3N3S/c1-14-6(13-5-11)12-4-2-3-7(8,9)10/h2-4H2,1H3,(H,12,13)
InChIKeyCKTJVHFYGYLLDS-UHFFFAOYSA-N
XLogP2.12
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate (CID 115519697) is methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate is CS/C(=N\CCCC(F)(F)F)NC#N.
What is the InChIKey of methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate?
The InChIKey is CKTJVHFYGYLLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-14-6(13-5-11)12-4-2-3-7(8,9)10/h2-4H2,1H3,(H,12,13).
What are the key properties of methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate?
methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate has a molecular weight of 225.24 g/mol, XLogP of 2.12, 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'-(4,4,4-trifluorobutyl)carbamimidothioate is sourced from PubChem (CID 115519697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).