[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide

C13H12F3N3S — CID 12056895

IUPAC[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCC(c1ccc(C(F)(F)F)cc1)N1CCS/C1=N\C#N
InChIInChI=1S/C13H12F3N3S/c1-9(19-6-7-20-12(19)18-8-17)10-2-4-11(5-3-10)13(14,15)16/h2-5,9H,6-7H2,1H3/b18-12-
InChIKeyUCCQPXAHPLIXKD-PDGQHHTCSA-N
MW299.32 g/mol
LogP3.65
Rot. Bonds2

About [3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide

[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide (PubChem CID 12056895) has the molecular formula C13H12F3N3S and a molecular weight of 299.32 g/mol. Its IUPAC name is [3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide
PubChem CID12056895
Molecular FormulaC13H12F3N3S
Molecular Weight299.32 g/mol
Exact Mass299.07
IUPAC Name[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCC(c1ccc(C(F)(F)F)cc1)N1CCS/C1=N\C#N
InChIInChI=1S/C13H12F3N3S/c1-9(19-6-7-20-12(19)18-8-17)10-2-4-11(5-3-10)13(14,15)16/h2-5,9H,6-7H2,1H3/b18-12-
InChIKeyUCCQPXAHPLIXKD-PDGQHHTCSA-N
XLogP3.65
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Levamisole
CID 26879
(+-)-Tetramisole
CID 3913
Levamisole Hydrochloride
CID 27944
Tetramisole Hydrochloride
CID 68628
Dexamisole
CID 66374
Imidazo(2,1-b)thiazole, 2,3,5,6-tetrahydro-6-phenyl-, hydrochloride (1:1), (6R)-
CID 197152
4-(4-methylphenyl)-2,2-bis(trifluoromethyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazine
CID 3626396
Tetramisole-d5 hydrochloride
CID 71312483
5-(4-Fluorophenyl)-2,3-dihydro-5h-thiazolo[3,2-a]-pyrimidine
CID 129708334
3-(4-Fluorobenzyl)thiazolidin-2-ylidene cyanamide
CID 145945613
3-(3-Fluorobenzyl)thiazolidin-2-ylidene-cyanamide
CID 145945615
3-(2-Fluorobenzyl)thiazolidin-2-ylidene cyanamide
CID 145945618

Frequently Asked Questions

What is the IUPAC name of [3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The IUPAC name of [3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide (CID 12056895) is [3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide.
What is the SMILES notation for [3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The canonical SMILES for [3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide is CC(c1ccc(C(F)(F)F)cc1)N1CCS/C1=N\C#N.
What is the InChIKey of [3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The InChIKey is UCCQPXAHPLIXKD-PDGQHHTCSA-N. The full InChI is InChI=1S/C13H12F3N3S/c1-9(19-6-7-20-12(19)18-8-17)10-2-4-11(5-3-10)13(14,15)16/h2-5,9H,6-7H2,1H3/b18-12-.
What are the key properties of [3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide?
[3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide has a molecular weight of 299.32 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 12056895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).