2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide

C11H8F3N3OS — CID 135079925

IUPAC2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide
SMILESN#CC(C(N)=O)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)6-2-1-3-7(4-6)17-10(19)8(5-15)9(16)18/h1-4,8H,(H2,16,18)(H,17,19)
InChIKeyUHDUBAKLEZSNRQ-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.07
Rot. Bonds3

About 2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide

2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide (PubChem CID 135079925) has the molecular formula C11H8F3N3OS and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide
PubChem CID135079925
Molecular FormulaC11H8F3N3OS
Molecular Weight287.27 g/mol
Exact Mass287.03
IUPAC Name2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide
SMILESN#CC(C(N)=O)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)6-2-1-3-7(4-6)17-10(19)8(5-15)9(16)18/h1-4,8H,(H2,16,18)(H,17,19)
InChIKeyUHDUBAKLEZSNRQ-UHFFFAOYSA-N
XLogP2.07
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 6929748
3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide
CID 135079493
methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 170920019
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 57174793
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61315924
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22690700
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
1-(diaminomethylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 45033851

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide?
The IUPAC name of 2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide (CID 135079925) is 2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for 2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for 2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide is N#CC(C(N)=O)C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide?
The InChIKey is UHDUBAKLEZSNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3OS/c12-11(13,14)6-2-1-3-7(4-6)17-10(19)8(5-15)9(16)18/h1-4,8H,(H2,16,18)(H,17,19).
What are the key properties of 2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide?
2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide has a molecular weight of 287.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 135079925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).