2-(1-phenyldodecylidene)hydrazinecarbothioamide

ID: ALA4472027

PubChem CID: 101008272

Max Phase: Preclinical

Molecular Formula: C19H31N3S

Molecular Weight: 333.55

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H31N3S/c1-2-3-4-5-6-7-8-9-13-16-18(21-22-19(20)23)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3,(H3,20,22,23)/b21-18+

Standard InChI Key:  KKDDLYILOFMZLV-DYTRJAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.4854   -2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4843   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1923   -3.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9020   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8992   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1905   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6103   -3.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3174   -3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0258   -3.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7328   -3.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4412   -3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7315   -2.4201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.6116   -4.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9046   -4.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9058   -5.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1988   -6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2001   -6.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4930   -7.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4943   -8.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7872   -8.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7885   -9.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0814   -9.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0827  -10.6009    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
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4472027

   [(E)-1-phenyldodecylideneamino]thiourea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 333.55

Molecular Weight (Monoisotopic): 333.2239

AlogP: 5.14

#Rotatable Bonds: 12

Polar Surface Area: 50.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.67

CX Basic pKa: 2.62

CX LogP: 6.21

CX LogD: 6.21

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.24

Np Likeness Score: -0.80

References

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

Source

Source(1):

• Scientific Literature