[1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride

C14H14ClF3N3OS+ — CID 134816279

IUPAC[1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride
SMILESCl.N/C(=N\Cc1ccccc1)Sc1ccc(C(F)(F)F)c[n+]1O
InChIInChI=1S/C14H13F3N3OS.ClH/c15-14(16,17)11-6-7-12(20(21)9-11)22-13(18)19-8-10-4-2-1-3-5-10;/h1-7,9,21H,8H2,(H2,18,19);1H/q+1;
InChIKeyVZBLXFKGRODNHC-UHFFFAOYSA-N
MW364.80 g/mol
LogP3.26
Rot. Bonds3

About [1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride

[1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride (PubChem CID 134816279) has the molecular formula C14H14ClF3N3OS+ and a molecular weight of 364.80 g/mol. Its IUPAC name is [1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride
PubChem CID134816279
Molecular FormulaC14H14ClF3N3OS+
Molecular Weight364.80 g/mol
Exact Mass364.05
IUPAC Name[1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride
SMILESCl.N/C(=N\Cc1ccccc1)Sc1ccc(C(F)(F)F)c[n+]1O
InChIInChI=1S/C14H13F3N3OS.ClH/c15-14(16,17)11-6-7-12(20(21)9-11)22-13(18)19-8-10-4-2-1-3-5-10;/h1-7,9,21H,8H2,(H2,18,19);1H/q+1;
InChIKeyVZBLXFKGRODNHC-UHFFFAOYSA-N
XLogP3.26
TPSA62.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride?
The IUPAC name of [1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride (CID 134816279) is [1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride.
What is the SMILES notation for [1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride?
The canonical SMILES for [1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride is Cl.N/C(=N\Cc1ccccc1)Sc1ccc(C(F)(F)F)c[n+]1O.
What is the InChIKey of [1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride?
The InChIKey is VZBLXFKGRODNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N3OS.ClH/c15-14(16,17)11-6-7-12(20(21)9-11)22-13(18)19-8-10-4-2-1-3-5-10;/h1-7,9,21H,8H2,(H2,18,19);1H/q+1;.
What are the key properties of [1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride?
[1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride has a molecular weight of 364.80 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl] N'-benzylcarbamimidothioate;hydrochloride is sourced from PubChem (CID 134816279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).