(2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid

C12H14N2O2S — CID 918940

IUPAC(2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=S)Nc1ccccc1
InChIInChI=1S/C12H14N2O2S/c15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyUIBXESHAQMOKEX-JTQLQIEISA-N
MW250.32 g/mol
LogP1.93
Rot. Bonds2

About (2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid

(2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid (PubChem CID 918940) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
PubChem CID918940
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=S)Nc1ccccc1
InChIInChI=1S/C12H14N2O2S/c15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyUIBXESHAQMOKEX-JTQLQIEISA-N
XLogP1.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.93
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 (2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid (CID 918940) is (2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=S)Nc1ccccc1.
What is the InChIKey of (2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UIBXESHAQMOKEX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 918940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).