methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate

C20H29FN4O2S — CID 145330551

IUPACmethyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(C(=O)OC)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H29FN4O2S/c1-19(2)10-13(11-20(3,4)24-19)25(5)18(23)28-16(22)14-8-7-12(9-15(14)21)17(26)27-6/h7-9,13,22-24H,10-11H2,1-6H3/b22-16+,23-18-
InChIKeyMFOPAIYYHIXXPE-UDMCLHRDSA-N
MW408.54 g/mol
LogP3.85
Rot. Bonds3

About methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate

methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate (PubChem CID 145330551) has the molecular formula C20H29FN4O2S and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate
PubChem CID145330551
Molecular FormulaC20H29FN4O2S
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC Namemethyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(C(=O)OC)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H29FN4O2S/c1-19(2)10-13(11-20(3,4)24-19)25(5)18(23)28-16(22)14-8-7-12(9-15(14)21)17(26)27-6/h7-9,13,22-24H,10-11H2,1-6H3/b22-16+,23-18-
InChIKeyMFOPAIYYHIXXPE-UDMCLHRDSA-N
XLogP3.85
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate (CID 145330551) is methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate is [H]/N=C(\S/C(=N/[H])c1ccc(C(=O)OC)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate?
The InChIKey is MFOPAIYYHIXXPE-UDMCLHRDSA-N. The full InChI is InChI=1S/C20H29FN4O2S/c1-19(2)10-13(11-20(3,4)24-19)25(5)18(23)28-16(22)14-8-7-12(9-15(14)21)17(26)27-6/h7-9,13,22-24H,10-11H2,1-6H3/b22-16+,23-18-.
What are the key properties of methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate?
methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate has a molecular weight of 408.54 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate is sourced from PubChem (CID 145330551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).