5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide

C17H16F6N4S2 — CID 160737622

IUPAC5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide
SMILESC/S(Cc1ccc(C(F)(F)F)nc1)=N\C#N.CSCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H8F3N3S.C8H8F3NS/c1-16(15-6-13)5-7-2-3-8(14-4-7)9(10,11)12;1-13-5-6-2-3-7(12-4-6)8(9,10)11/h2-4H,5H2,1H3;2-4H,5H2,1H3
InChIKeyRVDXPWZBHQGHEG-UHFFFAOYSA-N
MW454.47 g/mol
LogP5.48
Rot. Bonds4

About 5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide

5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide (PubChem CID 160737622) has the molecular formula C17H16F6N4S2 and a molecular weight of 454.47 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide
PubChem CID160737622
Molecular FormulaC17H16F6N4S2
Molecular Weight454.47 g/mol
Exact Mass454.07
IUPAC Name5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide
SMILESC/S(Cc1ccc(C(F)(F)F)nc1)=N\C#N.CSCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H8F3N3S.C8H8F3NS/c1-16(15-6-13)5-7-2-3-8(14-4-7)9(10,11)12;1-13-5-6-2-3-7(12-4-6)8(9,10)11/h2-4H,5H2,1H3;2-4H,5H2,1H3
InChIKeyRVDXPWZBHQGHEG-UHFFFAOYSA-N
XLogP5.48
TPSA61.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide with MolForge

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Related Compounds

Sulfoxaflor
CID 16723172
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
1,8-Bis(2-pyridyl)-3,6-dithiaoctane
CID 300754
[methyl-oxo-[(1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfanylidene]cyanamide
CID 89261003
4,4,5-Trifluoro-5-phenyl-2-pyridin-2-yl-1,3-thiazole
CID 172467106
Bis[2-(2-pyridyl)ethyl]disulfide
CID 3088793

Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide?
The IUPAC name of 5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide (CID 160737622) is 5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide.
What is the SMILES notation for 5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide?
The canonical SMILES for 5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide is C/S(Cc1ccc(C(F)(F)F)nc1)=N\C#N.CSCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide?
The InChIKey is RVDXPWZBHQGHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3S.C8H8F3NS/c1-16(15-6-13)5-7-2-3-8(14-4-7)9(10,11)12;1-13-5-6-2-3-7(12-4-6)8(9,10)11/h2-4H,5H2,1H3;2-4H,5H2,1H3.
What are the key properties of 5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide?
5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide has a molecular weight of 454.47 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide is sourced from PubChem (CID 160737622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).