(3-hydroxy-2-pyridinyl)methyl carbamimidothioate

C7H9N3OS — CID 2827970

IUPAC(3-hydroxy-2-pyridinyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ncccc1O
InChIInChI=1S/C7H9N3OS/c8-7(9)12-4-5-6(11)2-1-3-10-5/h1-3,11H,4H2,(H3,8,9)
InChIKeyOEPIIAYQPTXZRB-UHFFFAOYSA-N
MW183.24 g/mol
LogP0.91
Rot. Bonds2

About (3-hydroxy-2-pyridinyl)methyl carbamimidothioate

(3-hydroxy-2-pyridinyl)methyl carbamimidothioate (PubChem CID 2827970) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is (3-hydroxy-2-pyridinyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(3-hydroxy-2-pyridinyl)methyl carbamimidothioate
PubChem CID2827970
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name(3-hydroxy-2-pyridinyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ncccc1O
InChIInChI=1S/C7H9N3OS/c8-7(9)12-4-5-6(11)2-1-3-10-5/h1-3,11H,4H2,(H3,8,9)
InChIKeyOEPIIAYQPTXZRB-UHFFFAOYSA-N
XLogP0.91
TPSA82.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3-hydroxy-2-pyridinyl)methyl carbamimidothioate?
The IUPAC name of (3-hydroxy-2-pyridinyl)methyl carbamimidothioate (CID 2827970) is (3-hydroxy-2-pyridinyl)methyl carbamimidothioate.
What is the SMILES notation for (3-hydroxy-2-pyridinyl)methyl carbamimidothioate?
The canonical SMILES for (3-hydroxy-2-pyridinyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1ncccc1O.
What is the InChIKey of (3-hydroxy-2-pyridinyl)methyl carbamimidothioate?
The InChIKey is OEPIIAYQPTXZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c8-7(9)12-4-5-6(11)2-1-3-10-5/h1-3,11H,4H2,(H3,8,9).
What are the key properties of (3-hydroxy-2-pyridinyl)methyl carbamimidothioate?
(3-hydroxy-2-pyridinyl)methyl carbamimidothioate has a molecular weight of 183.24 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-pyridinyl)methyl carbamimidothioate is sourced from PubChem (CID 2827970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).