Summary

IMPPAT Phytochemical identifier: IMPHY017312

Phytochemical name: 4,5-Dimethylisothiazole

Synonymous chemical names:
isothiazole,4,5-dimethyl

External chemical identifiers:
CID:520305, SureChEMBL:SCHEMBL765688

---

Chemical structure information

SMILES:
Cc1sncc1C

InChI:
InChI=1S/C5H7NS/c1-4-3-6-7-5(4)2/h3H,1-2H3

InChIKey:
SPRVGONRQZESPA-UHFFFAOYSA-N

DeepSMILES:
Ccsncc5C

Functional groups:
cnsc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cnsc1

Scaffold Graph/Node level:
C1CNSC1

Scaffold Graph level:
C1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Thiazoles

NP-Likeness score: -1.209

---

Chemical structure download