N-Benzoylaminorhodanine

ID: ALA2268839

Chembl Id: CHEMBL2268839

Cas Number: 13097-06-8

PubChem CID: 482274

Max Phase: Preclinical

Molecular Formula: C10H8N2O2S2

Molecular Weight: 252.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NN1C(=O)CSC1=S)c1ccccc1

Standard InChI:  InChI=1S/C10H8N2O2S2/c13-8-6-16-10(15)12(8)11-9(14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,14)

Standard InChI Key:  RUROHQISFWQEND-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2268839

   N-BENZOYLAMINORHODANINE

Molecule Features

Natural Product: No

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: 252.32

Molecular Weight (Monoisotopic): 252.0027

AlogP: 1.19

#Rotatable Bonds: 2

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.53

CX Basic pKa:

CX LogP: 1.88

CX LogD: 1.87

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -1.64

References

1. Inamori Y, Okamoto Y, Takegawa Y, Tsujibo H, Sakagami Y, Kumeda Y, Shibata M, Numata A..  (1998)  Insecticidal and antifungal activities of aminorhodanine derivatives.,  62  (5): [PMID:9648238] [10.1271/bbb.62.1025]

2. Muro C, Yasuda M, Sakagami Y, Yamada T, Tsujibo H, Numata A, Inamori Y.  (1996)  Inhibitory Activities of Rhodanine Derivatives on Plant Growth,  60  (8): [10.1271/bbb.60.1368]

Source

Source(1):

• Scientific Literature