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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
Associated Targets(non-human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 221.33 | Molecular Weight (Monoisotopic): 221.0987 | AlogP: 2.02 | #Rotatable Bonds: 4 |
Polar Surface Area: 50.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 11.67 | CX Basic pKa: 2.62 | CX LogP: 2.66 | CX LogD: 2.66 |
Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.46 | Np Likeness Score: -1.45 |
References
1. Hałdys K, Latajka R.. (2019) Thiosemicarbazones with tyrosinase inhibitory activity., 10 (3): [PMID:31015905] [10.1039/C9MD00005D] |