[N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate

C13H19FN4S — CID 89019311

IUPAC[N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(N)=N/CCCCCN)c1ccc(F)cc1
InChIInChI=1S/C13H19FN4S/c14-11-6-4-10(5-7-11)12(16)19-13(17)18-9-3-1-2-8-15/h4-7,16H,1-3,8-9,15H2,(H2,17,18)/b16-12-
InChIKeyMITWYABNCGZAJX-VBKFSLOCSA-N
MW282.39 g/mol
LogP2.33
Rot. Bonds6

About [N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate

[N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate (PubChem CID 89019311) has the molecular formula C13H19FN4S and a molecular weight of 282.39 g/mol. Its IUPAC name is [N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate.

Molecular Properties

Compound Name[N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate
PubChem CID89019311
Molecular FormulaC13H19FN4S
Molecular Weight282.39 g/mol
Exact Mass282.13
IUPAC Name[N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(N)=N/CCCCCN)c1ccc(F)cc1
InChIInChI=1S/C13H19FN4S/c14-11-6-4-10(5-7-11)12(16)19-13(17)18-9-3-1-2-8-15/h4-7,16H,1-3,8-9,15H2,(H2,17,18)/b16-12-
InChIKeyMITWYABNCGZAJX-VBKFSLOCSA-N
XLogP2.33
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate?
The IUPAC name of [N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate (CID 89019311) is [N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate.
What is the SMILES notation for [N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate?
The canonical SMILES for [N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate is [H]/N=C(\S/C(N)=N/CCCCCN)c1ccc(F)cc1.
What is the InChIKey of [N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate?
The InChIKey is MITWYABNCGZAJX-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H19FN4S/c14-11-6-4-10(5-7-11)12(16)19-13(17)18-9-3-1-2-8-15/h4-7,16H,1-3,8-9,15H2,(H2,17,18)/b16-12-.
What are the key properties of [N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate?
[N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate has a molecular weight of 282.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate is sourced from PubChem (CID 89019311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).