[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate

C23H31FN6S — CID 145330521

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-c2ccc(N)nc2)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C23H31FN6S/c1-22(2)11-16(12-23(3,4)29-22)30(5)21(27)31-20(26)17-8-6-14(10-18(17)24)15-7-9-19(25)28-13-15/h6-10,13,16,26-27,29H,11-12H2,1-5H3,(H2,25,28)/b26-20+,27-21-
InChIKeyOIXPZBAKDKEMGH-DSKJESRBSA-N
MW442.61 g/mol
LogP4.70
Rot. Bonds3

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate (PubChem CID 145330521) has the molecular formula C23H31FN6S and a molecular weight of 442.61 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate
PubChem CID145330521
Molecular FormulaC23H31FN6S
Molecular Weight442.61 g/mol
Exact Mass442.23
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-c2ccc(N)nc2)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C23H31FN6S/c1-22(2)11-16(12-23(3,4)29-22)30(5)21(27)31-20(26)17-8-6-14(10-18(17)24)15-7-9-19(25)28-13-15/h6-10,13,16,26-27,29H,11-12H2,1-5H3,(H2,25,28)/b26-20+,27-21-
InChIKeyOIXPZBAKDKEMGH-DSKJESRBSA-N
XLogP4.70
TPSA101.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.70
H-Bond Donors ≤ 54
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-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate (CID 145330521) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(-c2ccc(N)nc2)cc1F)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-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate?
The InChIKey is OIXPZBAKDKEMGH-DSKJESRBSA-N. The full InChI is InChI=1S/C23H31FN6S/c1-22(2)11-16(12-23(3,4)29-22)30(5)21(27)31-20(26)17-8-6-14(10-18(17)24)15-7-9-19(25)28-13-15/h6-10,13,16,26-27,29H,11-12H2,1-5H3,(H2,25,28)/b26-20+,27-21-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate has a molecular weight of 442.61 g/mol, XLogP of 4.70, 3 rotatable bonds, 4 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-(6-amino-3-pyridinyl)-2-fluorobenzenecarboximidothioate is sourced from PubChem (CID 145330521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).