Summary

IMPPAT Phytochemical identifier: IMPHY017555

Phytochemical name: 2-Methylisoindole-1,3-dithione

Synonymous chemical names:
2-methyl-1h-isoindole-1,3(2h)-dithione

External chemical identifiers:
CID:606304, SureChEMBL:SCHEMBL12269703

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Chemical structure information

SMILES:
CN1C(=S)c2c(C1=S)cccc2

InChI:
InChI=1S/C9H7NS2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3

InChIKey:
DORVZFVQNUHJNY-UHFFFAOYSA-N

DeepSMILES:
CNC=S)ccC5=S))cccc6

Functional groups:
CN1C(=S)ccC1=S

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
S=C1NC(=S)c2ccccc21

Scaffold Graph/Node level:
SC1NC(S)C2CCCCC12

Scaffold Graph level:
CC1CC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoindoles and derivatives

ClassyFire Subclass: Isoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.546

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Chemical structure download