methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate

C11H10ClF3N2OS — CID 54260081

IUPACmethyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate
SMILESCS/C(CC(=O)C(F)(F)F)=N\Cc1ccc(Cl)nc1
InChIInChI=1S/C11H10ClF3N2OS/c1-19-10(4-8(18)11(13,14)15)17-6-7-2-3-9(12)16-5-7/h2-3,5H,4,6H2,1H3/b17-10-
InChIKeyRCWPTEMWJLCNIT-YVLHZVERSA-N
MW310.73 g/mol
LogP3.52
Rot. Bonds4

About methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate

methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate (PubChem CID 54260081) has the molecular formula C11H10ClF3N2OS and a molecular weight of 310.73 g/mol. Its IUPAC name is methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate.

Molecular Properties

Compound Namemethyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate
PubChem CID54260081
Molecular FormulaC11H10ClF3N2OS
Molecular Weight310.73 g/mol
Exact Mass310.02
IUPAC Namemethyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate
SMILESCS/C(CC(=O)C(F)(F)F)=N\Cc1ccc(Cl)nc1
InChIInChI=1S/C11H10ClF3N2OS/c1-19-10(4-8(18)11(13,14)15)17-6-7-2-3-9(12)16-5-7/h2-3,5H,4,6H2,1H3/b17-10-
InChIKeyRCWPTEMWJLCNIT-YVLHZVERSA-N
XLogP3.52
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate?
The IUPAC name of methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate (CID 54260081) is methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate.
What is the SMILES notation for methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate?
The canonical SMILES for methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate is CS/C(CC(=O)C(F)(F)F)=N\Cc1ccc(Cl)nc1.
What is the InChIKey of methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate?
The InChIKey is RCWPTEMWJLCNIT-YVLHZVERSA-N. The full InChI is InChI=1S/C11H10ClF3N2OS/c1-19-10(4-8(18)11(13,14)15)17-6-7-2-3-9(12)16-5-7/h2-3,5H,4,6H2,1H3/b17-10-.
What are the key properties of methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate?
methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate has a molecular weight of 310.73 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate is sourced from PubChem (CID 54260081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).