N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide

C12H14F3N3O2S — CID 81308729

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide
SMILESCN(CCC(N)=S)C(=O)Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C12H14F3N3O2S/c1-17(6-5-9(16)21)11(20)7-18-8(12(13,14)15)3-2-4-10(18)19/h2-4H,5-7H2,1H3,(H2,16,21)
InChIKeyIILLQUSQOOFVTE-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.00
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide (PubChem CID 81308729) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide
PubChem CID81308729
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide
SMILESCN(CCC(N)=S)C(=O)Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C12H14F3N3O2S/c1-17(6-5-9(16)21)11(20)7-18-8(12(13,14)15)3-2-4-10(18)19/h2-4H,5-7H2,1H3,(H2,16,21)
InChIKeyIILLQUSQOOFVTE-UHFFFAOYSA-N
XLogP1.00
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide (CID 81308729) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide is CN(CCC(N)=S)C(=O)Cn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide?
The InChIKey is IILLQUSQOOFVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c1-17(6-5-9(16)21)11(20)7-18-8(12(13,14)15)3-2-4-10(18)19/h2-4H,5-7H2,1H3,(H2,16,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide has a molecular weight of 321.32 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]acetamide is sourced from PubChem (CID 81308729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).