pyridin-2-ylmethyl carbamimidothioate;hydrochloride

C7H10ClN3S — CID 15945764

IUPACpyridin-2-ylmethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccccn1
InChIInChI=1S/C7H9N3S.ClH/c8-7(9)11-5-6-3-1-2-4-10-6;/h1-4H,5H2,(H3,8,9);1H
InChIKeyMHUXBEIHGVVZGK-UHFFFAOYSA-N
MW203.70 g/mol
LogP1.63
Rot. Bonds2

About pyridin-2-ylmethyl carbamimidothioate;hydrochloride

pyridin-2-ylmethyl carbamimidothioate;hydrochloride (PubChem CID 15945764) has the molecular formula C7H10ClN3S and a molecular weight of 203.70 g/mol. Its IUPAC name is pyridin-2-ylmethyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Namepyridin-2-ylmethyl carbamimidothioate;hydrochloride
PubChem CID15945764
Molecular FormulaC7H10ClN3S
Molecular Weight203.70 g/mol
Exact Mass203.03
IUPAC Namepyridin-2-ylmethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccccn1
InChIInChI=1S/C7H9N3S.ClH/c8-7(9)11-5-6-3-1-2-4-10-6;/h1-4H,5H2,(H3,8,9);1H
InChIKeyMHUXBEIHGVVZGK-UHFFFAOYSA-N
XLogP1.63
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.70
LogP ≤ 51.63
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'}

Analyze pyridin-2-ylmethyl carbamimidothioate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl carbamimidothioate;hydrochloride?
The IUPAC name of pyridin-2-ylmethyl carbamimidothioate;hydrochloride (CID 15945764) is pyridin-2-ylmethyl carbamimidothioate;hydrochloride.
What is the SMILES notation for pyridin-2-ylmethyl carbamimidothioate;hydrochloride?
The canonical SMILES for pyridin-2-ylmethyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl carbamimidothioate;hydrochloride?
The InChIKey is MHUXBEIHGVVZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S.ClH/c8-7(9)11-5-6-3-1-2-4-10-6;/h1-4H,5H2,(H3,8,9);1H.
What are the key properties of pyridin-2-ylmethyl carbamimidothioate;hydrochloride?
pyridin-2-ylmethyl carbamimidothioate;hydrochloride has a molecular weight of 203.70 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 15945764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).