[2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride

C10H12ClN3S — CID 142789243

IUPAC[2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride
SMILESC/N=C(\N)Sc1ccccc1CC#N.Cl
InChIInChI=1S/C10H11N3S.ClH/c1-13-10(12)14-9-5-3-2-4-8(9)6-7-11;/h2-5H,6H2,1H3,(H2,12,13);1H
InChIKeyWLMZTSJKTBPUFC-UHFFFAOYSA-N
MW241.75 g/mol
LogP2.21
Rot. Bonds2

About [2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride

[2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride (PubChem CID 142789243) has the molecular formula C10H12ClN3S and a molecular weight of 241.75 g/mol. Its IUPAC name is [2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride
PubChem CID142789243
Molecular FormulaC10H12ClN3S
Molecular Weight241.75 g/mol
Exact Mass241.04
IUPAC Name[2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride
SMILESC/N=C(\N)Sc1ccccc1CC#N.Cl
InChIInChI=1S/C10H11N3S.ClH/c1-13-10(12)14-9-5-3-2-4-8(9)6-7-11;/h2-5H,6H2,1H3,(H2,12,13);1H
InChIKeyWLMZTSJKTBPUFC-UHFFFAOYSA-N
XLogP2.21
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.75
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)phenyl] N'-methylcarbamimidothioate;hydrochloride?
The IUPAC name of [2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride (CID 142789243) is [2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride.
What is the SMILES notation for [2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride?
The canonical SMILES for [2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride is C/N=C(\N)Sc1ccccc1CC#N.Cl.
What is the InChIKey of [2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride?
The InChIKey is WLMZTSJKTBPUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S.ClH/c1-13-10(12)14-9-5-3-2-4-8(9)6-7-11;/h2-5H,6H2,1H3,(H2,12,13);1H.
What are the key properties of [2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride?
[2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride has a molecular weight of 241.75 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride is sourced from PubChem (CID 142789243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).