IMPPAT Phytochemical information: 
Methyl hydrazine-1-carbohydrazono thioate hydroiodide

Methyl hydrazine-1-carbohydrazono thioate hydroiodide
Summary

SMILES: CS/C(=N\N)/NN.I
InChI: InChI=1S/C2H8N4S.HI/c1-7-2(5-3)6-4;/h3-4H2,1H3,(H,5,6);1H
InChIKey: XLRAKUURQVHNPJ-UHFFFAOYSA-N
DeepSMILES: CS/C=N\N))/NN.I
Functional groups: CS/C(=N\N)NN; I
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic nitrogen compounds
ClassyFire Class: Organonitrogen compounds
ClassyFire Subclass: Hydrazines and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
Aliphatics
External chemical identifiers:
CID:CID_9582190; MolPort-001-763-683
Chemical structure download


Methyl hydrazine-1-carbohydrazono thioate hydroiodide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 248.09
Log P RDKit -0.34
Topological polar surface area (Å2) RDKit 76.43
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 2
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 4
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


Methyl hydrazine-1-carbohydrazono thioate hydroiodide
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.18011


Methyl hydrazine-1-carbohydrazono thioate hydroiodide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.05
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 4
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No