[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate

C24H30N6S — CID 146292458

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-c2cccnc2)cc1C#N)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C24H30N6S/c1-23(2)12-19(13-24(3,4)29-23)30(5)22(27)31-21(26)20-9-8-16(11-18(20)14-25)17-7-6-10-28-15-17/h6-11,15,19,26-27,29H,12-13H2,1-5H3/b26-21+,27-22-
InChIKeyVDLLPVQDVKFHEQ-MQQISXSPSA-N
MW434.61 g/mol
LogP4.85
Rot. Bonds3

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate (PubChem CID 146292458) has the molecular formula C24H30N6S and a molecular weight of 434.61 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate
PubChem CID146292458
Molecular FormulaC24H30N6S
Molecular Weight434.61 g/mol
Exact Mass434.23
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-c2cccnc2)cc1C#N)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C24H30N6S/c1-23(2)12-19(13-24(3,4)29-23)30(5)22(27)31-21(26)20-9-8-16(11-18(20)14-25)17-7-6-10-28-15-17/h6-11,15,19,26-27,29H,12-13H2,1-5H3/b26-21+,27-22-
InChIKeyVDLLPVQDVKFHEQ-MQQISXSPSA-N
XLogP4.85
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate
CID 145330514
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate
CID 137197295
methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate
CID 145330551
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate
CID 146292410
[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate
CID 129221261
2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol
CID 139536860
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoropyridine-2-carboximidothioate
CID 129221298
2,5-dipyridin-3-ylbenzonitrile
CID 46316425
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate
CID 155274884
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate
CID 166646144
2-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-3-methoxy-5-pyridin-3-ylphenol
CID 144574653
1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 159234890

Frequently Asked Questions

What is the IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate (CID 146292458) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(-c2cccnc2)cc1C#N)N(C)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate?
The InChIKey is VDLLPVQDVKFHEQ-MQQISXSPSA-N. The full InChI is InChI=1S/C24H30N6S/c1-23(2)12-19(13-24(3,4)29-23)30(5)22(27)31-21(26)20-9-8-16(11-18(20)14-25)17-7-6-10-28-15-17/h6-11,15,19,26-27,29H,12-13H2,1-5H3/b26-21+,27-22-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate has a molecular weight of 434.61 g/mol, XLogP of 4.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate is sourced from PubChem (CID 146292458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).