N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide

C16H17F6N5OS — CID 143366974

IUPACN-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide
SMILESCSNCCC(=O)/N=C(\N)CN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F6N5OS/c1-29-25-5-4-14(28)26-13(24)8-27(9-15(17,18)19)11-3-2-10(7-23)12(6-11)16(20,21)22/h2-3,6,25H,4-5,8-9H2,1H3,(H2,24,26,28)
InChIKeyUFKOABQQKMWFSF-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.09
Rot. Bonds8

About N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide

N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide (PubChem CID 143366974) has the molecular formula C16H17F6N5OS and a molecular weight of 441.40 g/mol. Its IUPAC name is N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide.

Molecular Properties

Compound NameN-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide
PubChem CID143366974
Molecular FormulaC16H17F6N5OS
Molecular Weight441.40 g/mol
Exact Mass441.11
IUPAC NameN-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide
SMILESCSNCCC(=O)/N=C(\N)CN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F6N5OS/c1-29-25-5-4-14(28)26-13(24)8-27(9-15(17,18)19)11-3-2-10(7-23)12(6-11)16(20,21)22/h2-3,6,25H,4-5,8-9H2,1H3,(H2,24,26,28)
InChIKeyUFKOABQQKMWFSF-UHFFFAOYSA-N
XLogP3.09
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide?
The IUPAC name of N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide (CID 143366974) is N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide.
What is the SMILES notation for N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide?
The canonical SMILES for N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide is CSNCCC(=O)/N=C(\N)CN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide?
The InChIKey is UFKOABQQKMWFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N5OS/c1-29-25-5-4-14(28)26-13(24)8-27(9-15(17,18)19)11-3-2-10(7-23)12(6-11)16(20,21)22/h2-3,6,25H,4-5,8-9H2,1H3,(H2,24,26,28).
What are the key properties of N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide?
N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide has a molecular weight of 441.40 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylidene]-3-(methylsulfanylamino)propanamide is sourced from PubChem (CID 143366974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).