[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate

C22H31N5S2 — CID 155274884

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate
SMILES[H]/N=C(\S/C(CSc1ccc(C#N)cc1C=C)=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C22H31N5S2/c1-7-16-10-15(13-23)8-9-18(16)28-14-19(24)29-20(25)27(6)17-11-21(2,3)26-22(4,5)12-17/h7-10,17,24-26H,1,11-12,14H2,2-6H3/b24-19+,25-20-
InChIKeyNDGGELINDGUFHO-RNDVANFQSA-N
MW429.66 g/mol
LogP5.18
Rot. Bonds5

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate (PubChem CID 155274884) has the molecular formula C22H31N5S2 and a molecular weight of 429.66 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate
PubChem CID155274884
Molecular FormulaC22H31N5S2
Molecular Weight429.66 g/mol
Exact Mass429.20
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate
SMILES[H]/N=C(\S/C(CSc1ccc(C#N)cc1C=C)=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C22H31N5S2/c1-7-16-10-15(13-23)8-9-18(16)28-14-19(24)29-20(25)27(6)17-11-21(2,3)26-22(4,5)12-17/h7-10,17,24-26H,1,11-12,14H2,2-6H3/b24-19+,25-20-
InChIKeyNDGGELINDGUFHO-RNDVANFQSA-N
XLogP5.18
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.66
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate (CID 155274884) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate is [H]/N=C(\S/C(CSc1ccc(C#N)cc1C=C)=N/[H])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-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate?
The InChIKey is NDGGELINDGUFHO-RNDVANFQSA-N. The full InChI is InChI=1S/C22H31N5S2/c1-7-16-10-15(13-23)8-9-18(16)28-14-19(24)29-20(25)27(6)17-11-21(2,3)26-22(4,5)12-17/h7-10,17,24-26H,1,11-12,14H2,2-6H3/b24-19+,25-20-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate has a molecular weight of 429.66 g/mol, XLogP of 5.18, 5 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-(4-cyano-2-ethenylphenyl)sulfanylethanimidothioate is sourced from PubChem (CID 155274884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).