[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate

C21H31N7OS — CID 146292410

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-n2ccc(N)n2)cc1O)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H31N7OS/c1-20(2)11-14(12-21(3,4)26-20)27(5)19(24)30-18(23)15-7-6-13(10-16(15)29)28-9-8-17(22)25-28/h6-10,14,23-24,26,29H,11-12H2,1-5H3,(H2,22,25)/b23-18+,24-19-
InChIKeyZIMMXKXMNMVUGO-JGYBJGQYSA-N
MW429.59 g/mol
LogP3.39
Rot. Bonds3

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate (PubChem CID 146292410) has the molecular formula C21H31N7OS and a molecular weight of 429.59 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate
PubChem CID146292410
Molecular FormulaC21H31N7OS
Molecular Weight429.59 g/mol
Exact Mass429.23
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-n2ccc(N)n2)cc1O)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H31N7OS/c1-20(2)11-14(12-21(3,4)26-20)27(5)19(24)30-18(23)15-7-6-13(10-16(15)29)28-9-8-17(22)25-28/h6-10,14,23-24,26,29H,11-12H2,1-5H3,(H2,22,25)/b23-18+,24-19-
InChIKeyZIMMXKXMNMVUGO-JGYBJGQYSA-N
XLogP3.39
TPSA127.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate (CID 146292410) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(-n2ccc(N)n2)cc1O)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-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate?
The InChIKey is ZIMMXKXMNMVUGO-JGYBJGQYSA-N. The full InChI is InChI=1S/C21H31N7OS/c1-20(2)11-14(12-21(3,4)26-20)27(5)19(24)30-18(23)15-7-6-13(10-16(15)29)28-9-8-17(22)25-28/h6-10,14,23-24,26,29H,11-12H2,1-5H3,(H2,22,25)/b23-18+,24-19-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate has a molecular weight of 429.59 g/mol, XLogP of 3.39, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate is sourced from PubChem (CID 146292410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).