[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate

C5H2F3N3S2 — CID 22717672

IUPAC[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate
SMILESN#CSc1sc(N)nc1C(F)(F)F
InChIInChI=1S/C5H2F3N3S2/c6-5(7,8)2-3(12-1-9)13-4(10)11-2/h(H2,10,11)
InChIKeyRFVKKORHVBTYAT-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.32
Rot. Bonds1

About [2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate

[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate (PubChem CID 22717672) has the molecular formula C5H2F3N3S2 and a molecular weight of 225.22 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate.

Molecular Properties

Compound Name[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate
PubChem CID22717672
Molecular FormulaC5H2F3N3S2
Molecular Weight225.22 g/mol
Exact Mass224.96
IUPAC Name[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate
SMILESN#CSc1sc(N)nc1C(F)(F)F
InChIInChI=1S/C5H2F3N3S2/c6-5(7,8)2-3(12-1-9)13-4(10)11-2/h(H2,10,11)
InChIKeyRFVKKORHVBTYAT-UHFFFAOYSA-N
XLogP2.32
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate?
The IUPAC name of [2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate (CID 22717672) is [2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate.
What is the SMILES notation for [2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate?
The canonical SMILES for [2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate is N#CSc1sc(N)nc1C(F)(F)F.
What is the InChIKey of [2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate?
The InChIKey is RFVKKORHVBTYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3N3S2/c6-5(7,8)2-3(12-1-9)13-4(10)11-2/h(H2,10,11).
What are the key properties of [2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate?
[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate has a molecular weight of 225.22 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate is sourced from PubChem (CID 22717672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).