[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide

C19H20ClF3N6O2S2 — CID 158337113

IUPAC[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
SMILESCC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N.CC(c1ccc(Cl)nc1)S(C)(=O)=NC#N
InChIInChI=1S/C10H10F3N3OS.C9H10ClN3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13;1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h3-5,7H,1-2H3;3-5,7H,1-2H3
InChIKeyGQSHJMZNZDYPAO-UHFFFAOYSA-N
MW520.99 g/mol
LogP5.12
Rot. Bonds4

About [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide

[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide (PubChem CID 158337113) has the molecular formula C19H20ClF3N6O2S2 and a molecular weight of 520.99 g/mol. Its IUPAC name is [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
PubChem CID158337113
Molecular FormulaC19H20ClF3N6O2S2
Molecular Weight520.99 g/mol
Exact Mass520.07
IUPAC Name[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
SMILESCC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N.CC(c1ccc(Cl)nc1)S(C)(=O)=NC#N
InChIInChI=1S/C10H10F3N3OS.C9H10ClN3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13;1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h3-5,7H,1-2H3;3-5,7H,1-2H3
InChIKeyGQSHJMZNZDYPAO-UHFFFAOYSA-N
XLogP5.12
TPSA132.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide with MolForge

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Related Compounds

Sulfoxaflor
CID 16723172
[1-(6-Chloro-3-pyridinyl)ethyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 24779784
Methyl sulfoxaflor
CID 76313006
[Methyl-oxo-[2-[6-(trifluoromethyl)pyridin-3-yl]propan-2-yl]-lambda6-sulfanylidene]cyanamide
CID 76327436
[[(1S)-1-fluoro-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 76313005
[[6-[Chloro(difluoro)methyl]-3-pyridinyl]methyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 76320229
[1-[6-(1,1-Difluorobut-3-enyl)-3-pyridinyl]ethyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 76320230
[Ethyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-lambda6-sulfanylidene]cyanamide
CID 76334702
[1-[6-(1,1-Difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 122177268
[methyl-oxo-[(1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfanylidene]cyanamide
CID 89261003
[(6-Chloro-3-pyridinyl)methyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 24881118
[methyl-oxo-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfanylidene]cyanamide
CID 118453695

Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The IUPAC name of [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide (CID 158337113) is [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide is CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N.CC(c1ccc(Cl)nc1)S(C)(=O)=NC#N.
What is the InChIKey of [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The InChIKey is GQSHJMZNZDYPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS.C9H10ClN3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13;1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h3-5,7H,1-2H3;3-5,7H,1-2H3.
What are the key properties of [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide has a molecular weight of 520.99 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 158337113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).