ID: ALA487187

Max Phase: Preclinical

Molecular Formula: C12H14N4O4S2

Molecular Weight: 342.40

Molecule Type: Small molecule

Representations

Synonyms (2): Thiophanate Methyl | Thiophanate-Methyl
Synonyms from Alternative Forms(2):

Canonical SMILES:  COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC

Standard InChI:  InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)

Standard InChI Key:  QGHREAKMXXNCOA-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: 342.40

Molecular Weight (Monoisotopic): 342.0456

AlogP: 1.79

#Rotatable Bonds: 2

Polar Surface Area: 100.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.80

CX Basic pKa:

CX LogP: 2.78

CX LogD: 2.62

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -1.04

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Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6