3-(N-carbamothioyl-4-methoxyanilino)propanoic acid

C11H14N2O3S — CID 119090131

IUPAC3-(N-carbamothioyl-4-methoxyanilino)propanoic acid
SMILESCOc1ccc(N(CCC(=O)O)C(N)=S)cc1
InChIInChI=1S/C11H14N2O3S/c1-16-9-4-2-8(3-5-9)13(11(12)17)7-6-10(14)15/h2-5H,6-7H2,1H3,(H2,12,17)(H,14,15)
InChIKeyZOPRRQIQZIVCFH-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.22
Rot. Bonds5

About 3-(N-carbamothioyl-4-methoxyanilino)propanoic acid

3-(N-carbamothioyl-4-methoxyanilino)propanoic acid (PubChem CID 119090131) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(N-carbamothioyl-4-methoxyanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-carbamothioyl-4-methoxyanilino)propanoic acid
PubChem CID119090131
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-(N-carbamothioyl-4-methoxyanilino)propanoic acid
SMILESCOc1ccc(N(CCC(=O)O)C(N)=S)cc1
InChIInChI=1S/C11H14N2O3S/c1-16-9-4-2-8(3-5-9)13(11(12)17)7-6-10(14)15/h2-5H,6-7H2,1H3,(H2,12,17)(H,14,15)
InChIKeyZOPRRQIQZIVCFH-UHFFFAOYSA-N
XLogP1.22
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea
CID 15279831
1-(cyclopropylmethyl)-1-(4-methoxyphenyl)thiourea
CID 54541178
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373
4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid
CID 3054589
carbamic acid;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol
CID 71435780
2-(N-butanoyl-4-methoxyanilino)acetic acid
CID 28765925
3-[3-(4-methoxyphenyl)propyl-methylamino]propanoic acid
CID 19776427
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
3-(4-fluoro-N-[2-(4-methoxyphenoxy)acetyl]anilino)propanamide
CID 17419390
ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate
CID 3337417
2-[N-(2,2-dimethylpropanoyl)-4-methoxyanilino]acetic acid
CID 28765944
4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 50891341

Frequently Asked Questions

What is the IUPAC name of 3-(N-carbamothioyl-4-methoxyanilino)propanoic acid?
The IUPAC name of 3-(N-carbamothioyl-4-methoxyanilino)propanoic acid (CID 119090131) is 3-(N-carbamothioyl-4-methoxyanilino)propanoic acid.
What is the SMILES notation for 3-(N-carbamothioyl-4-methoxyanilino)propanoic acid?
The canonical SMILES for 3-(N-carbamothioyl-4-methoxyanilino)propanoic acid is COc1ccc(N(CCC(=O)O)C(N)=S)cc1.
What is the InChIKey of 3-(N-carbamothioyl-4-methoxyanilino)propanoic acid?
The InChIKey is ZOPRRQIQZIVCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-16-9-4-2-8(3-5-9)13(11(12)17)7-6-10(14)15/h2-5H,6-7H2,1H3,(H2,12,17)(H,14,15).
What are the key properties of 3-(N-carbamothioyl-4-methoxyanilino)propanoic acid?
3-(N-carbamothioyl-4-methoxyanilino)propanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-carbamothioyl-4-methoxyanilino)propanoic acid is sourced from PubChem (CID 119090131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).