3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride

C5H11ClN2O2S — CID 24848794

IUPAC3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride
SMILESC/N=C(\N)SCCC(=O)O.Cl
InChIInChI=1S/C5H10N2O2S.ClH/c1-7-5(6)10-3-2-4(8)9;/h2-3H2,1H3,(H2,6,7)(H,8,9);1H
InChIKeyZLHQYPDXXAZLPO-UHFFFAOYSA-N
MW198.67 g/mol
LogP0.56
Rot. Bonds3

About 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride

3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride (PubChem CID 24848794) has the molecular formula C5H11ClN2O2S and a molecular weight of 198.67 g/mol. Its IUPAC name is 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride
PubChem CID24848794
Molecular FormulaC5H11ClN2O2S
Molecular Weight198.67 g/mol
Exact Mass198.02
IUPAC Name3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride
SMILESC/N=C(\N)SCCC(=O)O.Cl
InChIInChI=1S/C5H10N2O2S.ClH/c1-7-5(6)10-3-2-4(8)9;/h2-3H2,1H3,(H2,6,7)(H,8,9);1H
InChIKeyZLHQYPDXXAZLPO-UHFFFAOYSA-N
XLogP0.56
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.67
LogP ≤ 50.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride?
The IUPAC name of 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride (CID 24848794) is 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride.
What is the SMILES notation for 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride?
The canonical SMILES for 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride is C/N=C(\N)SCCC(=O)O.Cl.
What is the InChIKey of 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride?
The InChIKey is ZLHQYPDXXAZLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2S.ClH/c1-7-5(6)10-3-2-4(8)9;/h2-3H2,1H3,(H2,6,7)(H,8,9);1H.
What are the key properties of 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride?
3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride has a molecular weight of 198.67 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride is sourced from PubChem (CID 24848794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).