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

C12H20N2O2S — CID 57088670

IUPAC(2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=S)NC1CCCCC1
InChIInChI=1S/C12H20N2O2S/c15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyPFTHAXRKSYEYLR-JTQLQIEISA-N
MW256.37 g/mol
LogP1.74
Rot. Bonds2

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

(2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid (PubChem CID 57088670) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is (2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid
PubChem CID57088670
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name(2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=S)NC1CCCCC1
InChIInChI=1S/C12H20N2O2S/c15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyPFTHAXRKSYEYLR-JTQLQIEISA-N
XLogP1.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(cyclopentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78922982
1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid
CID 142087630
(2R)-1-(cyclobutylcarbamoyl)piperidine-2-carboxylic acid
CID 94424057
1-[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355521
(2S)-1-(cyclopropylcarbamothioyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 92534826
1-(cyclopropylcarbamoyl)piperidine-2-carboxylic acid
CID 61187930
(2S)-1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61201651
1-[(1,1-dioxothian-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61201455
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid (CID 57088670) is (2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=S)NC1CCCCC1.
What is the InChIKey of (2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PFTHAXRKSYEYLR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2O2S/c15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid has a molecular weight of 256.37 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57088670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).