2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid

C14H13NO2S — CID 13455037

IUPAC2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=S)c1cccc2ccccc12
InChIInChI=1S/C14H13NO2S/c1-15(9-13(16)17)14(18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3,(H,16,17)
InChIKeyWBZXNEAUUURWCZ-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.53
Rot. Bonds3

About 2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid

2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid (PubChem CID 13455037) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid
PubChem CID13455037
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=S)c1cccc2ccccc12
InChIInChI=1S/C14H13NO2S/c1-15(9-13(16)17)14(18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3,(H,16,17)
InChIKeyWBZXNEAUUURWCZ-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-[methyl(naphthalene-1-carbothioyl)amino]acetic acid?
The IUPAC name of 2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid (CID 13455037) is 2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid?
The canonical SMILES for 2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid is CN(CC(=O)O)C(=S)c1cccc2ccccc12.
What is the InChIKey of 2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid?
The InChIKey is WBZXNEAUUURWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-15(9-13(16)17)14(18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid?
2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid has a molecular weight of 259.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(naphthalene-1-carbothioyl)amino]acetic acid is sourced from PubChem (CID 13455037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).