2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid

C13H18N2O2S — CID 139975666

IUPAC2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(C)C(=O)O)c(NC(=S)N(C)C)c1
InChIInChI=1S/C13H18N2O2S/c1-8-5-6-10(9(2)12(16)17)11(7-8)14-13(18)15(3)4/h5-7,9H,1-4H3,(H,14,18)(H,16,17)
InChIKeyZLMJSHGXQKEQBK-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.44
Rot. Bonds3

About 2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid

2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid (PubChem CID 139975666) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid
PubChem CID139975666
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(C)C(=O)O)c(NC(=S)N(C)C)c1
InChIInChI=1S/C13H18N2O2S/c1-8-5-6-10(9(2)12(16)17)11(7-8)14-13(18)15(3)4/h5-7,9H,1-4H3,(H,14,18)(H,16,17)
InChIKeyZLMJSHGXQKEQBK-UHFFFAOYSA-N
XLogP2.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid?
The IUPAC name of 2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid (CID 139975666) is 2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid.
What is the SMILES notation for 2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid?
The canonical SMILES for 2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid is Cc1ccc(C(C)C(=O)O)c(NC(=S)N(C)C)c1.
What is the InChIKey of 2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid?
The InChIKey is ZLMJSHGXQKEQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-8-5-6-10(9(2)12(16)17)11(7-8)14-13(18)15(3)4/h5-7,9H,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid?
2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid has a molecular weight of 266.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylcarbamothioylamino)-4-methylphenyl]propanoic acid is sourced from PubChem (CID 139975666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).