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

C20H29N5OS — CID 129221287

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-methoxybenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(C#N)cc1OC)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H29N5OS/c1-19(2)10-14(11-20(3,4)24-19)25(5)18(23)27-17(22)15-8-7-13(12-21)9-16(15)26-6/h7-9,14,22-24H,10-11H2,1-6H3/b22-17+,23-18-
InChIKeyJIYYWFIFWVGLAL-OZSYXFNUSA-N
MW387.55 g/mol
LogP3.80
Rot. Bonds3

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

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-methoxybenzenecarboximidothioate (PubChem CID 129221287) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-methoxybenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-methoxybenzenecarboximidothioate
PubChem CID129221287
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-methoxybenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(C#N)cc1OC)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H29N5OS/c1-19(2)10-14(11-20(3,4)24-19)25(5)18(23)27-17(22)15-8-7-13(12-21)9-16(15)26-6/h7-9,14,22-24H,10-11H2,1-6H3/b22-17+,23-18-
InChIKeyJIYYWFIFWVGLAL-OZSYXFNUSA-N
XLogP3.80
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.80
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] 4-cyano-2-methoxybenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-methoxybenzenecarboximidothioate (CID 129221287) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-methoxybenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-methoxybenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-methoxybenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(C#N)cc1OC)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] 4-cyano-2-methoxybenzenecarboximidothioate?
The InChIKey is JIYYWFIFWVGLAL-OZSYXFNUSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-19(2)10-14(11-20(3,4)24-19)25(5)18(23)27-17(22)15-8-7-13(12-21)9-16(15)26-6/h7-9,14,22-24H,10-11H2,1-6H3/b22-17+,23-18-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-methoxybenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-methoxybenzenecarboximidothioate has a molecular weight of 387.55 g/mol, XLogP of 3.80, 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] 4-cyano-2-methoxybenzenecarboximidothioate is sourced from PubChem (CID 129221287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).