1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid

C12H15N3O2S — CID 3035971

IUPAC1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid
SMILESNc1ccccc1NC(=S)N1CCCC1C(=O)O
InChIInChI=1S/C12H15N3O2S/c13-8-4-1-2-5-9(8)14-12(18)15-7-3-6-10(15)11(16)17/h1-2,4-5,10H,3,6-7,13H2,(H,14,18)(H,16,17)
InChIKeyUQLKULVDTBNSTR-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.51
Rot. Bonds2

About 1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid

1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid (PubChem CID 3035971) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid
PubChem CID3035971
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid
SMILESNc1ccccc1NC(=S)N1CCCC1C(=O)O
InChIInChI=1S/C12H15N3O2S/c13-8-4-1-2-5-9(8)14-12(18)15-7-3-6-10(15)11(16)17/h1-2,4-5,10H,3,6-7,13H2,(H,14,18)(H,16,17)
InChIKeyUQLKULVDTBNSTR-UHFFFAOYSA-N
XLogP1.51
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid (CID 3035971) is 1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid is Nc1ccccc1NC(=S)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UQLKULVDTBNSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-8-4-1-2-5-9(8)14-12(18)15-7-3-6-10(15)11(16)17/h1-2,4-5,10H,3,6-7,13H2,(H,14,18)(H,16,17).
What are the key properties of 1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid?
1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid has a molecular weight of 265.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-aminophenyl)carbamothioyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3035971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).