Details of the Drug

General Information of Drug (ID: DMHNOLA)

Drug Name

1-(1,4-diacetylphenyl)dithiosemicarbazide

Synonyms

CHEMBL256865; NSC627218; AC1NTSUI; ZINC5883102; BDBM50376201; [(Z)-1-[4-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea; Hydrazinecarbothioamide, 2,2'-[1,4-phenylenedi(1Z)ethylidyne]bis-, (2Z,2'Z)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

308.4

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H16N6S2
IUPAC Name: [(Z)-1-[4-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
Canonical SMILES: C/C(=N/NC(=S)N)/C1=CC=C(C=C1)/C(=N\\NC(=S)N)/C
InChI: InChI=1S/C12H16N6S2/c1-7(15-17-11(13)19)9-3-5-10(6-4-9)8(2)16-18-12(14)20/h3-6H,1-2H3,(H3,13,17,19)(H3,14,18,20)/b15-7-,16-8-
InChIKey: IFFLYNGBOLZAGJ-DUGOVBPYSA-N