[4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate

C18H10F3N3O2S — CID 15181312

IUPAC[4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(C#N)C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H10F3N3O2S/c19-18(20,21)12-3-1-11(2-4-12)16(25)15(9-22)17(26)24-13-5-7-14(8-6-13)27-10-23/h1-8,15H,(H,24,26)
InChIKeyHBTOJXOJJLPUGE-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.24
Rot. Bonds5

About [4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate

[4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate (PubChem CID 15181312) has the molecular formula C18H10F3N3O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is [4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate
PubChem CID15181312
Molecular FormulaC18H10F3N3O2S
Molecular Weight389.36 g/mol
Exact Mass389.04
IUPAC Name[4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(C#N)C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H10F3N3O2S/c19-18(20,21)12-3-1-11(2-4-12)16(25)15(9-22)17(26)24-13-5-7-14(8-6-13)27-10-23/h1-8,15H,(H,24,26)
InChIKeyHBTOJXOJJLPUGE-UHFFFAOYSA-N
XLogP4.24
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 15181235
(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 155903757
2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 57120566
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15181275
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 47052858
N-[4-(difluoromethylsulfanyl)phenyl]-4-(trifluoromethyl)benzamide
CID 2567810
N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide
CID 54416588
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800

Frequently Asked Questions

What is the IUPAC name of [4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate (CID 15181312) is [4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)C(C#N)C(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate?
The InChIKey is HBTOJXOJJLPUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O2S/c19-18(20,21)12-3-1-11(2-4-12)16(25)15(9-22)17(26)24-13-5-7-14(8-6-13)27-10-23/h1-8,15H,(H,24,26).
What are the key properties of [4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate?
[4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate has a molecular weight of 389.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 15181312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).