[2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride

C9H11ClN4S — CID 90731841

IUPAC[2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccnc(CC#N)c1
InChIInChI=1S/C9H10N4S.ClH/c10-3-1-8-5-7(2-4-13-8)6-14-9(11)12;/h2,4-5H,1,6H2,(H3,11,12);1H
InChIKeyZKZWHAWCMSSIQM-UHFFFAOYSA-N
MW242.74 g/mol
LogP1.70
Rot. Bonds3

About [2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride

[2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride (PubChem CID 90731841) has the molecular formula C9H11ClN4S and a molecular weight of 242.74 g/mol. Its IUPAC name is [2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride
PubChem CID90731841
Molecular FormulaC9H11ClN4S
Molecular Weight242.74 g/mol
Exact Mass242.04
IUPAC Name[2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccnc(CC#N)c1
InChIInChI=1S/C9H10N4S.ClH/c10-3-1-8-5-7(2-4-13-8)6-14-9(11)12;/h2,4-5H,1,6H2,(H3,11,12);1H
InChIKeyZKZWHAWCMSSIQM-UHFFFAOYSA-N
XLogP1.70
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.74
LogP ≤ 51.70
H-Bond Donors ≤ 52
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 [2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride?
The IUPAC name of [2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride (CID 90731841) is [2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for [2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride?
The canonical SMILES for [2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccnc(CC#N)c1.
What is the InChIKey of [2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride?
The InChIKey is ZKZWHAWCMSSIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S.ClH/c10-3-1-8-5-7(2-4-13-8)6-14-9(11)12;/h2,4-5H,1,6H2,(H3,11,12);1H.
What are the key properties of [2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride?
[2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride has a molecular weight of 242.74 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 90731841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).