2-(1-phenylbutylidene)hydrazinecarbothioamide

ID: ALA4540846

PubChem CID: 5717922

Max Phase: Preclinical

Molecular Formula: C11H15N3S

Molecular Weight: 221.33

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC/C(=N\NC(N)=S)c1ccccc1

Standard InChI:  InChI=1S/C11H15N3S/c1-2-6-10(13-14-11(12)15)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H3,12,14,15)/b13-10+

Standard InChI Key:  XLFMAYGTDUEOFM-JLHYYAGUSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6170  -18.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158  -19.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239  -19.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0335  -19.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307  -18.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221  -18.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419  -19.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489  -19.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1573  -19.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8643  -19.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5727  -19.6873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8631  -18.4626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431  -20.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361  -20.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277  -20.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
M  END

Alternative Forms

Associated Targets(non-human)

Tyr Tyrosinase (438 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 221.33Molecular Weight (Monoisotopic): 221.0987AlogP: 2.02#Rotatable Bonds: 4
Polar Surface Area: 50.41Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.67CX Basic pKa: 2.62CX LogP: 2.66CX LogD: 2.66
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.46Np Likeness Score: -1.45

References

1. Hałdys K, Latajka R..  (2019)  Thiosemicarbazones with tyrosinase inhibitory activity.,  10  (3): [PMID:31015905] [10.1039/C9MD00005D]

Source