2-[methyl(methylcarbamothioyl)amino]propanedioic acid

C6H10N2O4S — CID 22481441

IUPAC2-[methyl(methylcarbamothioyl)amino]propanedioic acid
SMILESCNC(=S)N(C)C(C(=O)O)C(=O)O
InChIInChI=1S/C6H10N2O4S/c1-7-6(13)8(2)3(4(9)10)5(11)12/h3H,1-2H3,(H,7,13)(H,9,10)(H,11,12)
InChIKeyMZFFTWMNVWGOPO-UHFFFAOYSA-N
MW206.22 g/mol
LogP-1.04
Rot. Bonds3

About 2-[methyl(methylcarbamothioyl)amino]propanedioic acid

2-[methyl(methylcarbamothioyl)amino]propanedioic acid (PubChem CID 22481441) has the molecular formula C6H10N2O4S and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-[methyl(methylcarbamothioyl)amino]propanedioic acid.

Molecular Properties

Compound Name2-[methyl(methylcarbamothioyl)amino]propanedioic acid
PubChem CID22481441
Molecular FormulaC6H10N2O4S
Molecular Weight206.22 g/mol
Exact Mass206.04
IUPAC Name2-[methyl(methylcarbamothioyl)amino]propanedioic acid
SMILESCNC(=S)N(C)C(C(=O)O)C(=O)O
InChIInChI=1S/C6H10N2O4S/c1-7-6(13)8(2)3(4(9)10)5(11)12/h3H,1-2H3,(H,7,13)(H,9,10)(H,11,12)
InChIKeyMZFFTWMNVWGOPO-UHFFFAOYSA-N
XLogP-1.04
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(methylcarbamothioyl)amino]propanedioic acid?
The IUPAC name of 2-[methyl(methylcarbamothioyl)amino]propanedioic acid (CID 22481441) is 2-[methyl(methylcarbamothioyl)amino]propanedioic acid.
What is the SMILES notation for 2-[methyl(methylcarbamothioyl)amino]propanedioic acid?
The canonical SMILES for 2-[methyl(methylcarbamothioyl)amino]propanedioic acid is CNC(=S)N(C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[methyl(methylcarbamothioyl)amino]propanedioic acid?
The InChIKey is MZFFTWMNVWGOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S/c1-7-6(13)8(2)3(4(9)10)5(11)12/h3H,1-2H3,(H,7,13)(H,9,10)(H,11,12).
What are the key properties of 2-[methyl(methylcarbamothioyl)amino]propanedioic acid?
2-[methyl(methylcarbamothioyl)amino]propanedioic acid has a molecular weight of 206.22 g/mol, XLogP of -1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(methylcarbamothioyl)amino]propanedioic acid is sourced from PubChem (CID 22481441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).