[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate

C22H32F2N6OS — CID 166646144

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1c(OC)cc(C(=C/N)/C=N/[H])c(F)c1F
InChIInChI=1S/C22H32F2N6OS/c1-21(2)8-13(9-22(3,4)29-21)30(5)20(28)32-19(27)16-15(31-6)7-14(12(10-25)11-26)17(23)18(16)24/h7,10-11,13,25,27-29H,8-9,26H2,1-6H3/b12-11+,25-10+,27-19-,28-20+
InChIKeyATEHHWZQCNUCKH-VXDMDMEQSA-N
MW466.60 g/mol
LogP4.16
Rot. Bonds5

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

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate (PubChem CID 166646144) has the molecular formula C22H32F2N6OS and a molecular weight of 466.60 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate
PubChem CID166646144
Molecular FormulaC22H32F2N6OS
Molecular Weight466.60 g/mol
Exact Mass466.23
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1c(OC)cc(C(=C/N)/C=N/[H])c(F)c1F
InChIInChI=1S/C22H32F2N6OS/c1-21(2)8-13(9-22(3,4)29-21)30(5)20(28)32-19(27)16-15(31-6)7-14(12(10-25)11-26)17(23)18(16)24/h7,10-11,13,25,27-29H,8-9,26H2,1-6H3/b12-11+,25-10+,27-19-,28-20+
InChIKeyATEHHWZQCNUCKH-VXDMDMEQSA-N
XLogP4.16
TPSA122.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate (CID 166646144) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1c(OC)cc(C(=C/N)/C=N/[H])c(F)c1F.
What is the InChIKey of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate?
The InChIKey is ATEHHWZQCNUCKH-VXDMDMEQSA-N. The full InChI is InChI=1S/C22H32F2N6OS/c1-21(2)8-13(9-22(3,4)29-21)30(5)20(28)32-19(27)16-15(31-6)7-14(12(10-25)11-26)17(23)18(16)24/h7,10-11,13,25,27-29H,8-9,26H2,1-6H3/b12-11+,25-10+,27-19-,28-20+.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate has a molecular weight of 466.60 g/mol, XLogP of 4.16, 5 rotatable bonds, 5 hydrogen bond donors, and 7 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-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate is sourced from PubChem (CID 166646144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).