(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

C18H19F3N3S+ — CID 9170678

IUPAC(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCc1cc(C)n(C[NH+](C)Cc2ccc(C(F)(F)F)cc2)c(=S)c1C#N
InChIInChI=1S/C18H18F3N3S/c1-12-8-13(2)24(17(25)16(12)9-22)11-23(3)10-14-4-6-15(7-5-14)18(19,20)21/h4-8H,10-11H2,1-3H3/p+1
InChIKeyFCXJZCSBAILYSB-UHFFFAOYSA-O
MW366.43 g/mol
LogP3.40
Rot. Bonds4

About (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 9170678) has the molecular formula C18H19F3N3S+ and a molecular weight of 366.43 g/mol. Its IUPAC name is (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID9170678
Molecular FormulaC18H19F3N3S+
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC Name(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCc1cc(C)n(C[NH+](C)Cc2ccc(C(F)(F)F)cc2)c(=S)c1C#N
InChIInChI=1S/C18H18F3N3S/c1-12-8-13(2)24(17(25)16(12)9-22)11-23(3)10-14-4-6-15(7-5-14)18(19,20)21/h4-8H,10-11H2,1-3H3/p+1
InChIKeyFCXJZCSBAILYSB-UHFFFAOYSA-O
XLogP3.40
TPSA33.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
CID 9170423
(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9170734
(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9279342
4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide
CID 9323724
(3-carbamoyl-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 9170683
6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
CID 87958234
[4-(trifluoromethyl)phenyl]-[4-[(2,3,5-trimethylpyrrol-1-yl)methyl]phenyl]methanone
CID 57236919
(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9279381
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 84616508
ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate
CID 9169683
4,6-dimethyl-2-oxo-1-(3-oxobutyl)pyridine-3-carbonitrile
CID 84614931
[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9279347

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (CID 9170678) is (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is Cc1cc(C)n(C[NH+](C)Cc2ccc(C(F)(F)F)cc2)c(=S)c1C#N.
What is the InChIKey of (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is FCXJZCSBAILYSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18F3N3S/c1-12-8-13(2)24(17(25)16(12)9-22)11-23(3)10-14-4-6-15(7-5-14)18(19,20)21/h4-8H,10-11H2,1-3H3/p+1.
What are the key properties of (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 366.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 9170678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).