pyrrolidine-1-carbodithioic acid

ID: ALA399491

Chembl Id: CHEMBL399491

Cas Number: 5108-96-3

PubChem CID: 65351

Max Phase: Preclinical

Molecular Formula: C5H9NS2

Molecular Weight: 147.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Pyrrolidine Dithiocarbamate | Pyrrolidine-1-Carbodithioic Acid | Pyrrolidinedithiocarbamate | Pyrrolidine-1-carbodithioic acid|Pyrrolidine dithiocarbamic acid|Pyrrolidine dithiocarbamate|25769-03-3|1-Pyrrolidinecarbodithioic acid|PDTC|Pyrrolidinedithiocarbamate|Pyrrolidine-N-carbodithioic acid|apdc|Tetramethylenedithiocarbamic acid|RG3HRQ45HY|Ammonium pyrrolidine dithiocarbamate|1-Pyrrolidinecarbodithioic acid, ammonium salt|CHEBI:78782|Ammonium 1-pyrrolidinecarbodithioate|5108-96-3|NSC298194|1-Show More⌵

Synonyms from Alternative Forms(4): Ammonium 1-Pyrrolidine Dithiocarbamate | Pyrrolidine Dithiocarbamic Acid, Ammonium Salt | 1-Pyrrolidinecarbodithioic Acid Sodium Salt | Sodium Pyrrolidine-1-Carbodithioate

Canonical SMILES:  S=C(S)N1CCCC1

Standard InChI:  InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)

Standard InChI Key:  VSWDORGPIHIGNW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA399491

   PYRROLIDINE DITHIOCARBAMATE

2. Alternative Forms:

   

   ALA399491

   PYRROLIDINE DITHIOCARBAMIC ACID, AMMONIUM SALT
3. 

   ALA399491

   Sodium pyrrolidinedithiocarbamate

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 147.27

Molecular Weight (Monoisotopic): 147.0176

AlogP: 1.30

#Rotatable Bonds: ┄

Polar Surface Area: 3.24

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.00

CX Basic pKa: ┄

CX LogP: 1.70

CX LogD: 0.56

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.41

Np Likeness Score: -1.01

References

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Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Fraunhofer HDAC6