[methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide

C11H14F3N3OS — CID 163715806

IUPAC[methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESCC(C1=CC=C(C(F)(F)F)N(C)C1)S(C)(=O)=NC#N
InChIInChI=1S/C11H14F3N3OS/c1-8(19(3,18)16-7-15)9-4-5-10(11(12,13)14)17(2)6-9/h4-5,8H,6H2,1-3H3
InChIKeyKNFOKZVFLKLZDU-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.27
Rot. Bonds2

About [methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide

[methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 163715806) has the molecular formula C11H14F3N3OS and a molecular weight of 293.31 g/mol. Its IUPAC name is [methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide
PubChem CID163715806
Molecular FormulaC11H14F3N3OS
Molecular Weight293.31 g/mol
Exact Mass293.08
IUPAC Name[methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESCC(C1=CC=C(C(F)(F)F)N(C)C1)S(C)(=O)=NC#N
InChIInChI=1S/C11H14F3N3OS/c1-8(19(3,18)16-7-15)9-4-5-10(11(12,13)14)17(2)6-9/h4-5,8H,6H2,1-3H3
InChIKeyKNFOKZVFLKLZDU-UHFFFAOYSA-N
XLogP2.27
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide (CID 163715806) is [methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide is CC(C1=CC=C(C(F)(F)F)N(C)C1)S(C)(=O)=NC#N.
What is the InChIKey of [methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is KNFOKZVFLKLZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3OS/c1-8(19(3,18)16-7-15)9-4-5-10(11(12,13)14)17(2)6-9/h4-5,8H,6H2,1-3H3.
What are the key properties of [methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide?
[methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 293.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[1-[1-methyl-6-(trifluoromethyl)-2H-pyridin-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 163715806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).