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

C31H36F9N9O3S3 — CID 158042665

IUPACmethane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide
SMILESC.C.CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N.CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N.CS(=O)(Cc1ccc(C(F)(F)F)nc1)=NC#N
InChIInChI=1S/2C10H10F3N3OS.C9H8F3N3OS.2CH4/c2*1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13;1-17(16,15-6-13)5-7-2-3-8(14-4-7)9(10,11)12;;/h2*3-5,7H,1-2H3;2-4H,5H2,1H3;2*1H4
InChIKeyFINPBSGKJIHMTC-UHFFFAOYSA-N
MW849.87 g/mol
LogP8.93
Rot. Bonds6

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

methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide (PubChem CID 158042665) has the molecular formula C31H36F9N9O3S3 and a molecular weight of 849.87 g/mol. Its IUPAC name is methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Namemethane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide
PubChem CID158042665
Molecular FormulaC31H36F9N9O3S3
Molecular Weight849.87 g/mol
Exact Mass849.20
IUPAC Namemethane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide
SMILESC.C.CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N.CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N.CS(=O)(Cc1ccc(C(F)(F)F)nc1)=NC#N
InChIInChI=1S/2C10H10F3N3OS.C9H8F3N3OS.2CH4/c2*1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13;1-17(16,15-6-13)5-7-2-3-8(14-4-7)9(10,11)12;;/h2*3-5,7H,1-2H3;2-4H,5H2,1H3;2*1H4
InChIKeyFINPBSGKJIHMTC-UHFFFAOYSA-N
XLogP8.93
TPSA198.33 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.87
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-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
[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
[methyl-oxo-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfanylidene]cyanamide
CID 118453695
[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfanylidene]cyanamide
CID 122164820
[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfanylidene]cyanamide
CID 122164821
US20240400579, Example 237B
CID 168907652

Frequently Asked Questions

What is the IUPAC name of methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide?
The IUPAC name of methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide (CID 158042665) is methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide?
The canonical SMILES for methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide is C.C.CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N.CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N.CS(=O)(Cc1ccc(C(F)(F)F)nc1)=NC#N.
What is the InChIKey of methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide?
The InChIKey is FINPBSGKJIHMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10F3N3OS.C9H8F3N3OS.2CH4/c2*1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13;1-17(16,15-6-13)5-7-2-3-8(14-4-7)9(10,11)12;;/h2*3-5,7H,1-2H3;2-4H,5H2,1H3;2*1H4.
What are the key properties of methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide?
methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide has a molecular weight of 849.87 g/mol, XLogP of 8.93, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis([methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide);[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 158042665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).