[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-chloro-5-fluorobenzenecarboximidothioate

C21H30ClFN6S — CID 145330516

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-chloro-5-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cc(F)c(C(=C/N)/C=N/[H])cc1Cl)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H30ClFN6S/c1-20(2)8-13(9-21(3,4)28-20)29(5)19(27)30-18(26)15-7-17(23)14(6-16(15)22)12(10-24)11-25/h6-7,10-11,13,24,26-28H,8-9,25H2,1-5H3/b12-11+,24-10+,26-18+,27-19-
InChIKeyCTEBYNPCZWELCO-SMODVTMWSA-N
MW453.03 g/mol
LogP4.66
Rot. Bonds4

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-chloro-5-fluorobenzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-chloro-5-fluorobenzenecarboximidothioate (PubChem CID 145330516) has the molecular formula C21H30ClFN6S and a molecular weight of 453.03 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-chloro-5-fluorobenzenecarboximidothioate.

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-chloro-5-fluorobenzenecarboximidothioate
PubChem CID145330516
Molecular FormulaC21H30ClFN6S
Molecular Weight453.03 g/mol
Exact Mass452.19
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-chloro-5-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cc(F)c(C(=C/N)/C=N/[H])cc1Cl)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H30ClFN6S/c1-20(2)8-13(9-21(3,4)28-20)29(5)19(27)30-18(26)15-7-17(23)14(6-16(15)22)12(10-24)11-25/h6-7,10-11,13,24,26-28H,8-9,25H2,1-5H3/b12-11+,24-10+,26-18+,27-19-
InChIKeyCTEBYNPCZWELCO-SMODVTMWSA-N
XLogP4.66
TPSA112.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 54.66
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-en-2-yl]-2-chloro-5-fluorobenzenecarboximidothioate?
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-chloro-5-fluorobenzenecarboximidothioate (CID 145330516) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-chloro-5-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-en-2-yl]-2-chloro-5-fluorobenzenecarboximidothioate?
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-chloro-5-fluorobenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1cc(F)c(C(=C/N)/C=N/[H])cc1Cl)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-en-2-yl]-2-chloro-5-fluorobenzenecarboximidothioate?
The InChIKey is CTEBYNPCZWELCO-SMODVTMWSA-N. The full InChI is InChI=1S/C21H30ClFN6S/c1-20(2)8-13(9-21(3,4)28-20)29(5)19(27)30-18(26)15-7-17(23)14(6-16(15)22)12(10-24)11-25/h6-7,10-11,13,24,26-28H,8-9,25H2,1-5H3/b12-11+,24-10+,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-en-2-yl]-2-chloro-5-fluorobenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-chloro-5-fluorobenzenecarboximidothioate has a molecular weight of 453.03 g/mol, XLogP of 4.66, 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-en-2-yl]-2-chloro-5-fluorobenzenecarboximidothioate is sourced from PubChem (CID 145330516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).