2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide

C10H7F3N2S — CID 57174793

IUPAC2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide
SMILESN#CCC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3N2S/c11-10(12,13)7-2-1-3-8(6-7)15-9(16)4-5-14/h1-3,6H,4H2,(H,15,16)
InChIKeyLYTYHNQXIRBUSR-UHFFFAOYSA-N
MW244.24 g/mol
LogP3.36
Rot. Bonds2

About 2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide

2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide (PubChem CID 57174793) has the molecular formula C10H7F3N2S and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide
PubChem CID57174793
Molecular FormulaC10H7F3N2S
Molecular Weight244.24 g/mol
Exact Mass244.03
IUPAC Name2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide
SMILESN#CCC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3N2S/c11-10(12,13)7-2-1-3-8(6-7)15-9(16)4-5-14/h1-3,6H,4H2,(H,15,16)
InChIKeyLYTYHNQXIRBUSR-UHFFFAOYSA-N
XLogP3.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
2-cyano-N-[3-(1,1-difluoroethyl)phenyl]acetamide
CID 126785808
2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide
CID 135079925
(2Z)-2-cyano-3-hydroxy-N-[3-(trifluoromethyl)phenyl]hexa-2,5-dienethioamide
CID 173339098
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
(2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 6929748
4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17099913
CID 89006052
CID 89006052

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide?
The IUPAC name of 2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide (CID 57174793) is 2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide.
What is the SMILES notation for 2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide?
The canonical SMILES for 2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide is N#CCC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide?
The InChIKey is LYTYHNQXIRBUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2S/c11-10(12,13)7-2-1-3-8(6-7)15-9(16)4-5-14/h1-3,6H,4H2,(H,15,16).
What are the key properties of 2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide?
2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide has a molecular weight of 244.24 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide is sourced from PubChem (CID 57174793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).