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

C21H31FN6S — CID 129221193

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(/C(N)=C/C=N/[H])cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H31FN6S/c1-20(2)11-14(12-21(3,4)27-20)28(5)19(26)29-18(25)15-7-6-13(10-16(15)22)17(24)8-9-23/h6-10,14,23,25-27H,11-12,24H2,1-5H3/b17-8-,23-9+,25-18+,26-19-
InChIKeyGQNDAFFSYLNCSP-VTQKUKOSSA-N
MW418.59 g/mol
LogP4.01
Rot. Bonds4

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

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate (PubChem CID 129221193) has the molecular formula C21H31FN6S and a molecular weight of 418.59 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-fluorobenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate
PubChem CID129221193
Molecular FormulaC21H31FN6S
Molecular Weight418.59 g/mol
Exact Mass418.23
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(/C(N)=C/C=N/[H])cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H31FN6S/c1-20(2)11-14(12-21(3,4)27-20)28(5)19(26)29-18(25)15-7-6-13(10-16(15)22)17(24)8-9-23/h6-10,14,23,25-27H,11-12,24H2,1-5H3/b17-8-,23-9+,25-18+,26-19-
InChIKeyGQNDAFFSYLNCSP-VTQKUKOSSA-N
XLogP4.01
TPSA112.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.01
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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Related Compounds

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,5-difluorobenzenecarboximidothioate
CID 129221114
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2,3-difluorobenzenecarboximidothioate
CID 129221182
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,5-difluorobenzenecarboximidothioate
CID 144674609
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate
CID 144674636
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate
CID 144674665
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate
CID 144674686
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluorobenzenecarboximidothioate
CID 156352484
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate
CID 166646137
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminobut-2-enimidoyl)-2-fluorobenzenecarboximidothioate
CID 173896839
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate
CID 144674624
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate
CID 142497831
methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate
CID 144674623

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-fluorobenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate (CID 129221193) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate.
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-fluorobenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(/C(N)=C/C=N/[H])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-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate?
The InChIKey is GQNDAFFSYLNCSP-VTQKUKOSSA-N. The full InChI is InChI=1S/C21H31FN6S/c1-20(2)11-14(12-21(3,4)27-20)28(5)19(26)29-18(25)15-7-6-13(10-16(15)22)17(24)8-9-23/h6-10,14,23,25-27H,11-12,24H2,1-5H3/b17-8-,23-9+,25-18+,26-19-.
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-fluorobenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate has a molecular weight of 418.59 g/mol, XLogP of 4.01, 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-fluorobenzenecarboximidothioate is sourced from PubChem (CID 129221193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).