3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride

C6H13ClN2O2S — CID 45264062

IUPAC3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride
SMILESC/N=C(\NC)SCCC(=O)O.Cl
InChIInChI=1S/C6H12N2O2S.ClH/c1-7-6(8-2)11-4-3-5(9)10;/h3-4H2,1-2H3,(H,7,8)(H,9,10);1H
InChIKeyQSGQMMJFUXJGBY-UHFFFAOYSA-N
MW212.70 g/mol
LogP0.82
Rot. Bonds3

About 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride

3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride (PubChem CID 45264062) has the molecular formula C6H13ClN2O2S and a molecular weight of 212.70 g/mol. Its IUPAC name is 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride
PubChem CID45264062
Molecular FormulaC6H13ClN2O2S
Molecular Weight212.70 g/mol
Exact Mass212.04
IUPAC Name3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride
SMILESC/N=C(\NC)SCCC(=O)O.Cl
InChIInChI=1S/C6H12N2O2S.ClH/c1-7-6(8-2)11-4-3-5(9)10;/h3-4H2,1-2H3,(H,7,8)(H,9,10);1H
InChIKeyQSGQMMJFUXJGBY-UHFFFAOYSA-N
XLogP0.82
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 50.82
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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Related Compounds

3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride
CID 24848794
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid;hydrochloride
CID 54609807
3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid
CID 10559895
3-(4,6-Diamino-1,6-dihydro-1,3,5-triazin-2-ylthio)propanoic acid
CID 91303579
3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid
CID 10584679
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid;hydrochloride
CID 24190477
3-[(Diaminomethylideneamino)methylsulfanyl]propanoic acid
CID 118327802
2-[(Diaminomethylideneamino)methylsulfanyl]propanoic acid
CID 118362433
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoic acid chloride
CID 5351823
[Amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride
CID 10559894
[2-Carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride
CID 10584678
[Amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride
CID 10822458

Frequently Asked Questions

What is the IUPAC name of 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride?
The IUPAC name of 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride (CID 45264062) is 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride.
What is the SMILES notation for 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride?
The canonical SMILES for 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride is C/N=C(\NC)SCCC(=O)O.Cl.
What is the InChIKey of 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride?
The InChIKey is QSGQMMJFUXJGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S.ClH/c1-7-6(8-2)11-4-3-5(9)10;/h3-4H2,1-2H3,(H,7,8)(H,9,10);1H.
What are the key properties of 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride?
3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride has a molecular weight of 212.70 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid;hydrochloride is sourced from PubChem (CID 45264062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).