N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide

C11H12F3N3OS — CID 12875790

IUPACN-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide
SMILESN/C(CCSCc1ccccn1)=N\C(=O)C(F)(F)F
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)10(18)17-9(15)4-6-19-7-8-3-1-2-5-16-8/h1-3,5H,4,6-7H2,(H2,15,17,18)
InChIKeyVXJANUPSBHSDNC-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.15
Rot. Bonds5

About N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide

N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide (PubChem CID 12875790) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide
PubChem CID12875790
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC NameN-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide
SMILESN/C(CCSCc1ccccn1)=N\C(=O)C(F)(F)F
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)10(18)17-9(15)4-6-19-7-8-3-1-2-5-16-8/h1-3,5H,4,6-7H2,(H2,15,17,18)
InChIKeyVXJANUPSBHSDNC-UHFFFAOYSA-N
XLogP2.15
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide (CID 12875790) is N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide is N/C(CCSCc1ccccn1)=N\C(=O)C(F)(F)F.
What is the InChIKey of N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide?
The InChIKey is VXJANUPSBHSDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c12-11(13,14)10(18)17-9(15)4-6-19-7-8-3-1-2-5-16-8/h1-3,5H,4,6-7H2,(H2,15,17,18).
What are the key properties of N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide?
N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide has a molecular weight of 291.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(pyridin-2-ylmethylsulfanyl)propylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 12875790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).