3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide

C12H9F6N3OS — CID 11963545

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide
SMILESN#CC(C(N)=O)C(S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)
InChIKeyZTUMRSFHUOBXAC-UHFFFAOYSA-N
MW357.28 g/mol
LogP3.02
Rot. Bonds4

About 3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide

3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide (PubChem CID 11963545) has the molecular formula C12H9F6N3OS and a molecular weight of 357.28 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide
PubChem CID11963545
Molecular FormulaC12H9F6N3OS
Molecular Weight357.28 g/mol
Exact Mass357.04
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide
SMILESN#CC(C(N)=O)C(S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)
InChIKeyZTUMRSFHUOBXAC-UHFFFAOYSA-N
XLogP3.02
TPSA78.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide (CID 11963545) is 3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide is N#CC(C(N)=O)C(S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide?
The InChIKey is ZTUMRSFHUOBXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22).
What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide?
3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide has a molecular weight of 357.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide is sourced from PubChem (CID 11963545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).