4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile

C14H11N3O2S — CID 2726170

IUPAC4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile
SMILESCc1nc(Sc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O2S/c1-9-12(8-15)14(16-10(2)13(9)17(18)19)20-11-6-4-3-5-7-11/h3-7H,1-2H3
InChIKeyFTNUZNJVYJVRJI-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.63
Rot. Bonds3

About 4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile

4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile (PubChem CID 2726170) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile
PubChem CID2726170
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile
SMILESCc1nc(Sc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O2S/c1-9-12(8-15)14(16-10(2)13(9)17(18)19)20-11-6-4-3-5-7-11/h3-7H,1-2H3
InChIKeyFTNUZNJVYJVRJI-UHFFFAOYSA-N
XLogP3.63
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-Dimethyl-5-nitro-2-(phenylsulfonyl)nicotinonitrile
CID 2726174
4,6-Dimethyl-2-[(4-methylphenyl)sulfonyl]-5-nitronicotinonitrile
CID 2726176
4,6-Dimethyl-2-[(4-nitrobenzyl)thio]nicotinonitrile
CID 736358
2-[(4-Chlorophenyl)thio]-4,6-dimethyl-5-nitronicotinonitrile
CID 2726042
4,6-Dimethyl-2-[(4-methylphenyl)thio]-5-nitronicotinonitrile
CID 2726173
2-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4,6-dimethyl-5-nitropyridine-3-carbonitrile
CID 334421
6-Methyl-2-(2-nitro-benzylsulfanyl)-nicotinonitrile
CID 803826
4,6-Dimethyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 803824
2-[(4-Bromophenyl)thio]-4,6-dimethyl-5-nitronicotinonitrile
CID 2726172
2-[(2-Fluoro-6-nitrobenzyl)thio]-4,6-dimethylnicotinonitrile
CID 2792223
5-Nitro-2-(phenylthio)nicotinonitrile
CID 900115
5-Chloro-4,6-dimethyl-2-[(4-nitrobenzyl)sulfanyl]pyridine-3-carbonitrile
CID 671457

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile (CID 2726170) is 4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile is Cc1nc(Sc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile?
The InChIKey is FTNUZNJVYJVRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-9-12(8-15)14(16-10(2)13(9)17(18)19)20-11-6-4-3-5-7-11/h3-7H,1-2H3.
What are the key properties of 4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile?
4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile has a molecular weight of 285.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-nitro-2-phenylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2726170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).