[methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide

C8H6F3N3OS2 — CID 141248166

IUPAC[methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide
SMILESC/S(=N\C#N)C(C=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H6F3N3OS2/c1-17(14-4-12)6(3-15)5-2-13-7(16-5)8(9,10)11/h2-3,6H,1H3
InChIKeyUASSRPRGZFOECO-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.31
Rot. Bonds3

About [methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide

[methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide (PubChem CID 141248166) has the molecular formula C8H6F3N3OS2 and a molecular weight of 281.28 g/mol. Its IUPAC name is [methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide
PubChem CID141248166
Molecular FormulaC8H6F3N3OS2
Molecular Weight281.28 g/mol
Exact Mass280.99
IUPAC Name[methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide
SMILESC/S(=N\C#N)C(C=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H6F3N3OS2/c1-17(14-4-12)6(3-15)5-2-13-7(16-5)8(9,10)11/h2-3,6H,1H3
InChIKeyUASSRPRGZFOECO-UHFFFAOYSA-N
XLogP2.31
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide?
The IUPAC name of [methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide (CID 141248166) is [methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide.
What is the SMILES notation for [methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide?
The canonical SMILES for [methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide is C/S(=N\C#N)C(C=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of [methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide?
The InChIKey is UASSRPRGZFOECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3OS2/c1-17(14-4-12)6(3-15)5-2-13-7(16-5)8(9,10)11/h2-3,6H,1H3.
What are the key properties of [methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide?
[methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide has a molecular weight of 281.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[2-oxo-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ4-sulfanylidene]cyanamide is sourced from PubChem (CID 141248166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).