IMPPAT Phytochemical information: 
5-Methyl-1,2,3-thiadiazole

5-Methyl-1,2,3-thiadiazole
Summary

SMILES: Cc1cnns1
InChI: InChI=1S/C3H4N2S/c1-3-2-4-5-6-3/h2H,1H3
InChIKey: PJBPUBIFRFCYHE-UHFFFAOYSA-N
DeepSMILES: Cccnns5
Scaffold Graph/Node/Bond level: c1csnn1
Scaffold Graph/Node level: C1CSNN1
Scaffold Graph level: C1CCCC1
Functional groups: c1csnn1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Azoles
ClassyFire Subclass: Thiadiazoles
Synonymous chemical names:
5-methyl-1,2,3-thiadiazole
External chemical identifiers:
CID:CID_39661; ChEBI:CHEBI:144324; SureChEMBL:SCHEMBL762980; MolPort-019-956-537
Chemical structure download


5-Methyl-1,2,3-thiadiazole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 100.15
Log P RDKit 0.85
Topological polar surface area (Å2) RDKit 25.78
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 3
Number of heavy atoms RDKit 6
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 2
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 2
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 0
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 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
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 1


5-Methyl-1,2,3-thiadiazole
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.48


5-Methyl-1,2,3-thiadiazole
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.31
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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