(3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride

C7H10ClN3OS — CID 90660529

IUPAC(3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ncccc1O
InChIInChI=1S/C7H9N3OS.ClH/c8-7(9)12-4-5-6(11)2-1-3-10-5;/h1-3,11H,4H2,(H3,8,9);1H
InChIKeyZMIOGVPMBMRZJB-UHFFFAOYSA-N
MW219.70 g/mol
LogP1.34
Rot. Bonds2

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

(3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride (PubChem CID 90660529) has the molecular formula C7H10ClN3OS and a molecular weight of 219.70 g/mol. Its IUPAC name is (3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride
PubChem CID90660529
Molecular FormulaC7H10ClN3OS
Molecular Weight219.70 g/mol
Exact Mass219.02
IUPAC Name(3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ncccc1O
InChIInChI=1S/C7H9N3OS.ClH/c8-7(9)12-4-5-6(11)2-1-3-10-5;/h1-3,11H,4H2,(H3,8,9);1H
InChIKeyZMIOGVPMBMRZJB-UHFFFAOYSA-N
XLogP1.34
TPSA82.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.70
LogP ≤ 51.34
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;hydrochloride?
The IUPAC name of (3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride (CID 90660529) is (3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ncccc1O.
What is the InChIKey of (3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is ZMIOGVPMBMRZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS.ClH/c8-7(9)12-4-5-6(11)2-1-3-10-5;/h1-3,11H,4H2,(H3,8,9);1H.
What are the key properties of (3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride?
(3-hydroxy-2-pyridinyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 219.70 g/mol, XLogP of 1.34, 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;hydrochloride is sourced from PubChem (CID 90660529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).