4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid

C11H11ClN2O3S — CID 54198447

IUPAC4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid
SMILESNC(=S)c1ccc(NC(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C11H11ClN2O3S/c12-8-5-6(1-2-7(8)11(13)18)14-9(15)3-4-10(16)17/h1-2,5H,3-4H2,(H2,13,18)(H,14,15)(H,16,17)
InChIKeyPNMTZQOXVBEPMV-UHFFFAOYSA-N
MW286.74 g/mol
LogP1.78
Rot. Bonds5

About 4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid

4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid (PubChem CID 54198447) has the molecular formula C11H11ClN2O3S and a molecular weight of 286.74 g/mol. Its IUPAC name is 4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid
PubChem CID54198447
Molecular FormulaC11H11ClN2O3S
Molecular Weight286.74 g/mol
Exact Mass286.02
IUPAC Name4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid
SMILESNC(=S)c1ccc(NC(=O)CCC(=O)O)cc1Cl
InChIInChI=1S/C11H11ClN2O3S/c12-8-5-6(1-2-7(8)11(13)18)14-9(15)3-4-10(16)17/h1-2,5H,3-4H2,(H2,13,18)(H,14,15)(H,16,17)
InChIKeyPNMTZQOXVBEPMV-UHFFFAOYSA-N
XLogP1.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioyl-3-chloroanilino)ethylurea
CID 83121142
2-chloro-4-[3-(ethylamino)propanoylamino]benzamide
CID 62834524
4-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzamide
CID 82010894
4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid
CID 881020
4-(4-carbamoyl-3-chloroanilino)butanoic acid
CID 62945162
4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid
CID 3746788
3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide
CID 55153574
5-(4-aminobutanoylamino)-2-chlorobenzamide
CID 43707268
3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid
CID 50985332
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid (CID 54198447) is 4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid is NC(=S)c1ccc(NC(=O)CCC(=O)O)cc1Cl.
What is the InChIKey of 4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid?
The InChIKey is PNMTZQOXVBEPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S/c12-8-5-6(1-2-7(8)11(13)18)14-9(15)3-4-10(16)17/h1-2,5H,3-4H2,(H2,13,18)(H,14,15)(H,16,17).
What are the key properties of 4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid?
4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid has a molecular weight of 286.74 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 54198447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).