[methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide

C8H8F3N3OS2 — CID 58088363

IUPAC[methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide
SMILESCC(c1cnc(C(F)(F)F)s1)S(C)(=O)=NC#N
InChIInChI=1S/C8H8F3N3OS2/c1-5(17(2,15)14-4-12)6-3-13-7(16-6)8(9,10)11/h3,5H,1-2H3
InChIKeyDNWWTJQHHSHFGT-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.80
Rot. Bonds2

About [methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide

[methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide (PubChem CID 58088363) has the molecular formula C8H8F3N3OS2 and a molecular weight of 283.30 g/mol. Its IUPAC name is [methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide
PubChem CID58088363
Molecular FormulaC8H8F3N3OS2
Molecular Weight283.30 g/mol
Exact Mass283.01
IUPAC Name[methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide
SMILESCC(c1cnc(C(F)(F)F)s1)S(C)(=O)=NC#N
InChIInChI=1S/C8H8F3N3OS2/c1-5(17(2,15)14-4-12)6-3-13-7(16-6)8(9,10)11/h3,5H,1-2H3
InChIKeyDNWWTJQHHSHFGT-UHFFFAOYSA-N
XLogP2.80
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide?
The IUPAC name of [methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide (CID 58088363) is [methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide is CC(c1cnc(C(F)(F)F)s1)S(C)(=O)=NC#N.
What is the InChIKey of [methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide?
The InChIKey is DNWWTJQHHSHFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3OS2/c1-5(17(2,15)14-4-12)6-3-13-7(16-6)8(9,10)11/h3,5H,1-2H3.
What are the key properties of [methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide?
[methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide has a molecular weight of 283.30 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-oxo-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 58088363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).