3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate

C12H9ClF3N3S — CID 134087779

IUPAC3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate
SMILESN#CN/C(=N/c1ccc(Cl)cc1)SCCC(F)=C(F)F
InChIInChI=1S/C12H9ClF3N3S/c13-8-1-3-9(4-2-8)19-12(18-7-17)20-6-5-10(14)11(15)16/h1-4H,5-6H2,(H,18,19)
InChIKeyFACZBSPJYMSPCB-UHFFFAOYSA-N
MW319.74 g/mol
LogP4.60
Rot. Bonds4

About 3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate

3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate (PubChem CID 134087779) has the molecular formula C12H9ClF3N3S and a molecular weight of 319.74 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate
PubChem CID134087779
Molecular FormulaC12H9ClF3N3S
Molecular Weight319.74 g/mol
Exact Mass319.02
IUPAC Name3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate
SMILESN#CN/C(=N/c1ccc(Cl)cc1)SCCC(F)=C(F)F
InChIInChI=1S/C12H9ClF3N3S/c13-8-1-3-9(4-2-8)19-12(18-7-17)20-6-5-10(14)11(15)16/h1-4H,5-6H2,(H,18,19)
InChIKeyFACZBSPJYMSPCB-UHFFFAOYSA-N
XLogP4.60
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate?
The IUPAC name of 3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate (CID 134087779) is 3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate is N#CN/C(=N/c1ccc(Cl)cc1)SCCC(F)=C(F)F.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate?
The InChIKey is FACZBSPJYMSPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3S/c13-8-1-3-9(4-2-8)19-12(18-7-17)20-6-5-10(14)11(15)16/h1-4H,5-6H2,(H,18,19).
What are the key properties of 3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate?
3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate has a molecular weight of 319.74 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 134087779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).