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

C6H12N2O2S — CID 10584679

IUPAC3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid
SMILESC/N=C(\NC)SCCC(=O)O
InChIInChI=1S/C6H12N2O2S/c1-7-6(8-2)11-4-3-5(9)10/h3-4H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyDLUJJZDFCHBMED-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.40
Rot. Bonds3

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

3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid (PubChem CID 10584679) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid
PubChem CID10584679
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid
SMILESC/N=C(\NC)SCCC(=O)O
InChIInChI=1S/C6H12N2O2S/c1-7-6(8-2)11-4-3-5(9)10/h3-4H2,1-2H3,(H,7,8)(H,9,10)
InChIKeyDLUJJZDFCHBMED-UHFFFAOYSA-N
XLogP0.40
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.40
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,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid?
The IUPAC name of 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid (CID 10584679) is 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid is C/N=C(\NC)SCCC(=O)O.
What is the InChIKey of 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid?
The InChIKey is DLUJJZDFCHBMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-7-6(8-2)11-4-3-5(9)10/h3-4H2,1-2H3,(H,7,8)(H,9,10).
What are the key properties of 3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid?
3-(N,N'-dimethylcarbamimidoyl)sulfanylpropanoic acid has a molecular weight of 176.24 g/mol, XLogP of 0.40, 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 is sourced from PubChem (CID 10584679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).