[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate

C21H30F2N6S — CID 129221182

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(/C(N)=C/C=N/[H])c(F)c1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H30F2N6S/c1-20(2)10-12(11-21(3,4)28-20)29(5)19(27)30-18(26)14-7-6-13(15(25)8-9-24)16(22)17(14)23/h6-9,12,24,26-28H,10-11,25H2,1-5H3/b15-8-,24-9+,26-18+,27-19-
InChIKeyBZZARWLXJYTBJC-HJUYQTFYSA-N
MW436.58 g/mol
LogP4.15
Rot. Bonds4

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate (PubChem CID 129221182) has the molecular formula C21H30F2N6S and a molecular weight of 436.58 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate
PubChem CID129221182
Molecular FormulaC21H30F2N6S
Molecular Weight436.58 g/mol
Exact Mass436.22
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(/C(N)=C/C=N/[H])c(F)c1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H30F2N6S/c1-20(2)10-12(11-21(3,4)28-20)29(5)19(27)30-18(26)14-7-6-13(15(25)8-9-24)16(22)17(14)23/h6-9,12,24,26-28H,10-11,25H2,1-5H3/b15-8-,24-9+,26-18+,27-19-
InChIKeyBZZARWLXJYTBJC-HJUYQTFYSA-N
XLogP4.15
TPSA112.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.15
H-Bond Donors ≤ 55
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-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate (CID 129221182) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(/C(N)=C/C=N/[H])c(F)c1F)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-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate?
The InChIKey is BZZARWLXJYTBJC-HJUYQTFYSA-N. The full InChI is InChI=1S/C21H30F2N6S/c1-20(2)10-12(11-21(3,4)28-20)29(5)19(27)30-18(26)14-7-6-13(15(25)8-9-24)16(22)17(14)23/h6-9,12,24,26-28H,10-11,25H2,1-5H3/b15-8-,24-9+,26-18+,27-19-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate has a molecular weight of 436.58 g/mol, XLogP of 4.15, 4 rotatable bonds, 5 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-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate is sourced from PubChem (CID 129221182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).