3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide

C13H6F3N5OS — CID 168609388

IUPAC3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide
SMILESN#CC(C#N)=C(C#N)Nc1cc(SC(F)(F)F)cc(C(N)=O)c1
InChIInChI=1S/C13H6F3N5OS/c14-13(15,16)23-10-2-7(12(20)22)1-9(3-10)21-11(6-19)8(4-17)5-18/h1-3,21H,(H2,20,22)
InChIKeyAHERHUSVDVGKGQ-UHFFFAOYSA-N
MW337.29 g/mol
LogP2.63
Rot. Bonds4

About 3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide

3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide (PubChem CID 168609388) has the molecular formula C13H6F3N5OS and a molecular weight of 337.29 g/mol. Its IUPAC name is 3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound Name3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide
PubChem CID168609388
Molecular FormulaC13H6F3N5OS
Molecular Weight337.29 g/mol
Exact Mass337.02
IUPAC Name3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide
SMILESN#CC(C#N)=C(C#N)Nc1cc(SC(F)(F)F)cc(C(N)=O)c1
InChIInChI=1S/C13H6F3N5OS/c14-13(15,16)23-10-2-7(12(20)22)1-9(3-10)21-11(6-19)8(4-17)5-18/h1-3,21H,(H2,20,22)
InChIKeyAHERHUSVDVGKGQ-UHFFFAOYSA-N
XLogP2.63
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-formamido-5-(trifluoromethylsulfanyl)benzamide
CID 168652519
3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606279
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
5-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 119054574
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609923
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate
CID 168610430
N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168608026
N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168607008

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of 3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide (CID 168609388) is 3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for 3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for 3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide is N#CC(C#N)=C(C#N)Nc1cc(SC(F)(F)F)cc(C(N)=O)c1.
What is the InChIKey of 3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide?
The InChIKey is AHERHUSVDVGKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N5OS/c14-13(15,16)23-10-2-7(12(20)22)1-9(3-10)21-11(6-19)8(4-17)5-18/h1-3,21H,(H2,20,22).
What are the key properties of 3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide?
3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide has a molecular weight of 337.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-tricyanoethenylamino)-5-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 168609388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).