1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile

C18H20FN3S — CID 9170448

IUPAC1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile
SMILESCc1c(C)c(C)n(CN(C)Cc2cccc(F)c2)c(=S)c1C#N
InChIInChI=1S/C18H20FN3S/c1-12-13(2)17(9-20)18(23)22(14(12)3)11-21(4)10-15-6-5-7-16(19)8-15/h5-8H,10-11H2,1-4H3
InChIKeyUYQICFSFGRKJSQ-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.24
Rot. Bonds4

About 1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile

1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile (PubChem CID 9170448) has the molecular formula C18H20FN3S and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile
PubChem CID9170448
Molecular FormulaC18H20FN3S
Molecular Weight329.44 g/mol
Exact Mass329.14
IUPAC Name1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile
SMILESCc1c(C)c(C)n(CN(C)Cc2cccc(F)c2)c(=S)c1C#N
InChIInChI=1S/C18H20FN3S/c1-12-13(2)17(9-20)18(23)22(14(12)3)11-21(4)10-15-6-5-7-16(19)8-15/h5-8H,10-11H2,1-4H3
InChIKeyUYQICFSFGRKJSQ-UHFFFAOYSA-N
XLogP4.24
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9170734
(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl-[(3-fluorophenyl)methyl]-methylazanium
CID 9170423
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9318110
2,2,2-trifluoro-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 115257984
6-[(3-fluorophenyl)methyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4091279
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 18268825
1-cyano-N-[(3-fluorophenyl)methyl]-N-methylformamide
CID 115172406
2-chloro-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 61286506
4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 9244494
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 51110440
2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile
CID 103912076
2-[ethyl-[(3-fluorophenyl)methyl]amino]acetonitrile
CID 60677065

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile?
The IUPAC name of 1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile (CID 9170448) is 1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile.
What is the SMILES notation for 1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile?
The canonical SMILES for 1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile is Cc1c(C)c(C)n(CN(C)Cc2cccc(F)c2)c(=S)c1C#N.
What is the InChIKey of 1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile?
The InChIKey is UYQICFSFGRKJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3S/c1-12-13(2)17(9-20)18(23)22(14(12)3)11-21(4)10-15-6-5-7-16(19)8-15/h5-8H,10-11H2,1-4H3.
What are the key properties of 1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile?
1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile has a molecular weight of 329.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile is sourced from PubChem (CID 9170448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).