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

C17H19FN3S+ — CID 9170423

IUPAC(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
SMILESCc1cc(C)n(C[NH+](C)Cc2cccc(F)c2)c(=S)c1C#N
InChIInChI=1S/C17H18FN3S/c1-12-7-13(2)21(17(22)16(12)9-19)11-20(3)10-14-5-4-6-15(18)8-14/h4-8H,10-11H2,1-3H3/p+1
InChIKeyAAGXTCQJDFHQNJ-UHFFFAOYSA-O
MW316.43 g/mol
LogP2.52
Rot. Bonds4

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

(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium (PubChem CID 9170423) has the molecular formula C17H19FN3S+ and a molecular weight of 316.43 g/mol. Its IUPAC name is (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
PubChem CID9170423
Molecular FormulaC17H19FN3S+
Molecular Weight316.43 g/mol
Exact Mass316.13
IUPAC Name(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
SMILESCc1cc(C)n(C[NH+](C)Cc2cccc(F)c2)c(=S)c1C#N
InChIInChI=1S/C17H18FN3S/c1-12-7-13(2)21(17(22)16(12)9-19)11-20(3)10-14-5-4-6-15(18)8-14/h4-8H,10-11H2,1-3H3/p+1
InChIKeyAAGXTCQJDFHQNJ-UHFFFAOYSA-O
XLogP2.52
TPSA33.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.52
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-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9170678
(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9170734
(5-cyano-3-ethoxycarbonyl-2-methyl-6-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
CID 9170440
1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile
CID 9170448
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909089
2-chloro-1-[(3-fluorophenyl)methyl]-7-methylindole-3-carbonitrile
CID 82268701
4-[[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-methylamino]methyl]-N-methylbenzamide
CID 9323724
(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl-[(3-fluorophenyl)methyl]-methylazanium
CID 9244632
1-[(3-fluorophenyl)methyl]-2-methylindole-5-carbonitrile
CID 143383296
3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate
CID 29270315
2-[(3-fluorophenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 63742580
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909306

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium?
The IUPAC name of (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium (CID 9170423) is (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium is Cc1cc(C)n(C[NH+](C)Cc2cccc(F)c2)c(=S)c1C#N.
What is the InChIKey of (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium?
The InChIKey is AAGXTCQJDFHQNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18FN3S/c1-12-7-13(2)21(17(22)16(12)9-19)11-20(3)10-14-5-4-6-15(18)8-14/h4-8H,10-11H2,1-3H3/p+1.
What are the key properties of (3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium?
(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium has a molecular weight of 316.43 g/mol, XLogP of 2.52, 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-[(3-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9170423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).