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

C12H12FN3S — CID 12056894

IUPAC[3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCC(c1ccc(F)cc1)N1CCS/C1=N\C#N
InChIInChI=1S/C12H12FN3S/c1-9(10-2-4-11(13)5-3-10)16-6-7-17-12(16)15-8-14/h2-5,9H,6-7H2,1H3/b15-12-
InChIKeyLCKWLWDMZWUJQX-QINSGFPZSA-N
MW249.31 g/mol
LogP2.77
Rot. Bonds2

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

[3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide (PubChem CID 12056894) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is [3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide
PubChem CID12056894
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name[3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCC(c1ccc(F)cc1)N1CCS/C1=N\C#N
InChIInChI=1S/C12H12FN3S/c1-9(10-2-4-11(13)5-3-10)16-6-7-17-12(16)15-8-14/h2-5,9H,6-7H2,1H3/b15-12-
InChIKeyLCKWLWDMZWUJQX-QINSGFPZSA-N
XLogP2.77
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The IUPAC name of [3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide (CID 12056894) is [3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide.
What is the SMILES notation for [3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The canonical SMILES for [3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide is CC(c1ccc(F)cc1)N1CCS/C1=N\C#N.
What is the InChIKey of [3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The InChIKey is LCKWLWDMZWUJQX-QINSGFPZSA-N. The full InChI is InChI=1S/C12H12FN3S/c1-9(10-2-4-11(13)5-3-10)16-6-7-17-12(16)15-8-14/h2-5,9H,6-7H2,1H3/b15-12-.
What are the key properties of [3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide?
[3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide has a molecular weight of 249.31 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4-fluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 12056894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).