[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate

C6H2F3N3OS2 — CID 22970892

IUPAC[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate
SMILESN#CSc1cnc(NC(=O)C(F)(F)F)s1
InChIInChI=1S/C6H2F3N3OS2/c7-6(8,9)4(13)12-5-11-1-3(15-5)14-2-10/h1H,(H,11,12,13)
InChIKeyCPWJSEMCTUPCRN-UHFFFAOYSA-N
MW253.23 g/mol
LogP2.22
Rot. Bonds2

About [2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate

[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate (PubChem CID 22970892) has the molecular formula C6H2F3N3OS2 and a molecular weight of 253.23 g/mol. Its IUPAC name is [2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate.

Molecular Properties

Compound Name[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate
PubChem CID22970892
Molecular FormulaC6H2F3N3OS2
Molecular Weight253.23 g/mol
Exact Mass252.96
IUPAC Name[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate
SMILESN#CSc1cnc(NC(=O)C(F)(F)F)s1
InChIInChI=1S/C6H2F3N3OS2/c7-6(8,9)4(13)12-5-11-1-3(15-5)14-2-10/h1H,(H,11,12,13)
InChIKeyCPWJSEMCTUPCRN-UHFFFAOYSA-N
XLogP2.22
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Acetamido-5-bromo-1,3-thiazole
CID 350260
2,2,2-trifluoro-N-(1,3-thiazol-2-yl)acetamide
CID 267659
2-bromo-2,2-difluoro-N-(1,3-thiazol-2-yl)acetamide
CID 130671528
N-(5-fluorothiazol-2-yl)acetamide
CID 45121693
2-Acetamino-5-thiocyanatothiazole
CID 15346341
S-(2-(Acetylamino)-5-thiazolyl) ethanethioate
CID 22481077
N-(1,3-thiazol-2-yl)-2-(trifluoromethylsulfanyl)propanamide
CID 45883975
N-(5-Bromo-1,3-thiazol-2-yl)-2,2,2-trifluoroacetamide
CID 21094191
2,2,2-Trifluoro-N-(5-fluoro-1,3-thiazol-2-yl)acetamide
CID 21094211
2,2,2-trifluoro-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 23115861
2-fluoro-N-(1,3-thiazol-2-yl)acetamide
CID 45121951
N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide
CID 57153340

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate?
The IUPAC name of [2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate (CID 22970892) is [2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate.
What is the SMILES notation for [2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate?
The canonical SMILES for [2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate is N#CSc1cnc(NC(=O)C(F)(F)F)s1.
What is the InChIKey of [2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate?
The InChIKey is CPWJSEMCTUPCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3N3OS2/c7-6(8,9)4(13)12-5-11-1-3(15-5)14-2-10/h1H,(H,11,12,13).
What are the key properties of [2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate?
[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate has a molecular weight of 253.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl] thiocyanate is sourced from PubChem (CID 22970892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).