1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid

C6H11N3O2S — CID 142087630

IUPAC1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESNNC(=S)N1CCCC1C(=O)O
InChIInChI=1S/C6H11N3O2S/c7-8-6(12)9-3-1-2-4(9)5(10)11/h4H,1-3,7H2,(H,8,12)(H,10,11)
InChIKeyALKOSSPOUGMMOJ-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.72
Rot. Bonds1

About 1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid

1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid (PubChem CID 142087630) has the molecular formula C6H11N3O2S and a molecular weight of 189.24 g/mol. Its IUPAC name is 1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid
PubChem CID142087630
Molecular FormulaC6H11N3O2S
Molecular Weight189.24 g/mol
Exact Mass189.06
IUPAC Name1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESNNC(=S)N1CCCC1C(=O)O
InChIInChI=1S/C6H11N3O2S/c7-8-6(12)9-3-1-2-4(9)5(10)11/h4H,1-3,7H2,(H,8,12)(H,10,11)
InChIKeyALKOSSPOUGMMOJ-UHFFFAOYSA-N
XLogP-0.72
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(cyclohexylcarbamothioyl)pyrrolidine-2-carboxylic acid
CID 57088670
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 68940110
1-(3-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 59676020
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
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
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034

Frequently Asked Questions

What is the IUPAC name of 1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid (CID 142087630) is 1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid is NNC(=S)N1CCCC1C(=O)O.
What is the InChIKey of 1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ALKOSSPOUGMMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2S/c7-8-6(12)9-3-1-2-4(9)5(10)11/h4H,1-3,7H2,(H,8,12)(H,10,11).
What are the key properties of 1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid?
1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid has a molecular weight of 189.24 g/mol, XLogP of -0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142087630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).