ID: ALA399491

Max Phase: Preclinical

Molecular Formula: C5H9NS2

Molecular Weight: 147.27

Molecule Type: Small molecule

Representations

Synonyms (3): Pyrrolidine Dithiocarbamate | Pyrrolidine-1-Carbodithioic Acid | Pyrrolidinedithiocarbamate
Synonyms from Alternative Forms(3):

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

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

Properties

Molecular Weight: 147.27

Molecular Weight (Monoisotopic): 147.0176

AlogP: 1.30

#Rotatable Bonds: 0

Polar Surface Area: 3.24

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.00

CX Basic pKa:

CX LogP: 1.70

CX LogD: 0.56

Aromatic Rings: 0

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