N-acetylaminorhodanine

ID: ALA2268838

Chembl Id: CHEMBL2268838

Cas Number: 21633-59-0

PubChem CID: 482273

Max Phase: Preclinical

Molecular Formula: C5H6N2O2S2

Molecular Weight: 190.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NN1C(=O)CSC1=S

Standard InChI:  InChI=1S/C5H6N2O2S2/c1-3(8)6-7-4(9)2-11-5(7)10/h2H2,1H3,(H,6,8)

Standard InChI Key:  CHEDTZNVMMEMLY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2268838

   N-ACETYLAMINORHODANINE

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: 190.25

Molecular Weight (Monoisotopic): 189.9871

AlogP: -0.10

#Rotatable Bonds: 1

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: 9.98

CX Basic pKa:

CX LogP: 0.02

CX LogD: 0.02

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.59

Np Likeness Score: -1.57

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