[(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium

C20H30FN4O2S+ — CID 163769975

IUPAC[(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium
SMILES[H]/N=C(\SC(=[NH2+])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/p+1/b22-16?,23-18-
InChIKeyMFOPAIYYHIXXPE-FZEYRCMUSA-O
MW409.55 g/mol
LogP2.03
Rot. Bonds3

About [(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium

[(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium (PubChem CID 163769975) has the molecular formula C20H30FN4O2S+ and a molecular weight of 409.55 g/mol. Its IUPAC name is [(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium.

Molecular Properties

Compound Name[(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium
PubChem CID163769975
Molecular FormulaC20H30FN4O2S+
Molecular Weight409.55 g/mol
Exact Mass409.21
IUPAC Name[(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium
SMILES[H]/N=C(\SC(=[NH2+])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/p+1/b22-16?,23-18-
InChIKeyMFOPAIYYHIXXPE-FZEYRCMUSA-O
XLogP2.03
TPSA91.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium?
The IUPAC name of [(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium (CID 163769975) is [(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium.
What is the SMILES notation for [(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium?
The canonical SMILES for [(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium is [H]/N=C(\SC(=[NH2+])c1ccc(C(=O)OC)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of [(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium?
The InChIKey is MFOPAIYYHIXXPE-FZEYRCMUSA-O. 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/p+1/b22-16?,23-18-.
What are the key properties of [(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium?
[(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium has a molecular weight of 409.55 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-fluoro-4-methoxycarbonylphenyl)-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethylidene]azanium is sourced from PubChem (CID 163769975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).