3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide

C11H7ClF3N3OS — CID 135079493

IUPAC3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide
SMILESN#CC(C(N)=O)C(=S)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF3N3OS/c12-6-1-5(11(13,14)15)2-7(3-6)18-10(20)8(4-16)9(17)19/h1-3,8H,(H2,17,19)(H,18,20)
InChIKeyALOLISCZLVYFGY-UHFFFAOYSA-N
MW321.71 g/mol
LogP2.72
Rot. Bonds3

About 3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide

3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide (PubChem CID 135079493) has the molecular formula C11H7ClF3N3OS and a molecular weight of 321.71 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide
PubChem CID135079493
Molecular FormulaC11H7ClF3N3OS
Molecular Weight321.71 g/mol
Exact Mass321.00
IUPAC Name3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide
SMILESN#CC(C(N)=O)C(=S)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF3N3OS/c12-6-1-5(11(13,14)15)2-7(3-6)18-10(20)8(4-16)9(17)19/h1-3,8H,(H2,17,19)(H,18,20)
InChIKeyALOLISCZLVYFGY-UHFFFAOYSA-N
XLogP2.72
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 52.72
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

2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide
CID 135079925
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 116699767
N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide
CID 116699929
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 116699866
4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
CID 116699505
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 116700746
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 116699288
N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide
CID 107036182
(2S)-2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]pentanamide
CID 107570754
4-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]cyclopent-2-ene-1-carboxamide
CID 116699756
(2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 6929748
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide (CID 135079493) is 3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide is N#CC(C(N)=O)C(=S)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide?
The InChIKey is ALOLISCZLVYFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3OS/c12-6-1-5(11(13,14)15)2-7(3-6)18-10(20)8(4-16)9(17)19/h1-3,8H,(H2,17,19)(H,18,20).
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide?
3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide has a molecular weight of 321.71 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-sulfanylidenepropanamide is sourced from PubChem (CID 135079493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).