(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium

C18H21FN3S+ — CID 9170734

IUPAC(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium
SMILESCc1c(C)c(C)n(C[NH+](C)Cc2ccc(F)cc2)c(=S)c1C#N
InChIInChI=1S/C18H20FN3S/c1-12-13(2)17(9-20)18(23)22(14(12)3)11-21(4)10-15-5-7-16(19)8-6-15/h5-8H,10-11H2,1-4H3/p+1
InChIKeyVJURBTADJNYJPU-UHFFFAOYSA-O
MW330.45 g/mol
LogP2.83
Rot. Bonds4

About (5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium

(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium (PubChem CID 9170734) has the molecular formula C18H21FN3S+ and a molecular weight of 330.45 g/mol. Its IUPAC name is (5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium
PubChem CID9170734
Molecular FormulaC18H21FN3S+
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium
SMILESCc1c(C)c(C)n(C[NH+](C)Cc2ccc(F)cc2)c(=S)c1C#N
InChIInChI=1S/C18H20FN3S/c1-12-13(2)17(9-20)18(23)22(14(12)3)11-21(4)10-15-5-7-16(19)8-6-15/h5-8H,10-11H2,1-4H3/p+1
InChIKeyVJURBTADJNYJPU-UHFFFAOYSA-O
XLogP2.83
TPSA33.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.83
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
(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9170678
1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile
CID 9170448
(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
CID 9170440
4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
CID 154190510
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 46647005
2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile
CID 15933387
ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
CID 9169595
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18093838
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 9248919
5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
CID 63787754
2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
CID 55052993

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium?
The IUPAC name of (5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium (CID 9170734) is (5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for (5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for (5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium is Cc1c(C)c(C)n(C[NH+](C)Cc2ccc(F)cc2)c(=S)c1C#N.
What is the InChIKey of (5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium?
The InChIKey is VJURBTADJNYJPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20FN3S/c1-12-13(2)17(9-20)18(23)22(14(12)3)11-21(4)10-15-5-7-16(19)8-6-15/h5-8H,10-11H2,1-4H3/p+1.
What are the key properties of (5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium?
(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium has a molecular weight of 330.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9170734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).