4-methyl-3H-1,3-benzothiazole-2-thione

C8H7NS2 — CID 5138501

IUPAC4-methyl-3H-1,3-benzothiazole-2-thione
SMILESCc1cccc2sc(=S)[nH]c12
InChIInChI=1S/C8H7NS2/c1-5-3-2-4-6-7(5)9-8(10)11-6/h2-4H,1H3,(H,9,10)
InChIKeyJACGKHGTBZGVMW-UHFFFAOYSA-N
MW181.28 g/mol
LogP3.27
Rot. Bonds

About 4-methyl-3H-1,3-benzothiazole-2-thione

4-methyl-3H-1,3-benzothiazole-2-thione (PubChem CID 5138501) has the molecular formula C8H7NS2 and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-methyl-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4-methyl-3H-1,3-benzothiazole-2-thione
PubChem CID5138501
Molecular FormulaC8H7NS2
Molecular Weight181.28 g/mol
Exact Mass181.00
IUPAC Name4-methyl-3H-1,3-benzothiazole-2-thione
SMILESCc1cccc2sc(=S)[nH]c12
InChIInChI=1S/C8H7NS2/c1-5-3-2-4-6-7(5)9-8(10)11-6/h2-4H,1H3,(H,9,10)
InChIKeyJACGKHGTBZGVMW-UHFFFAOYSA-N
XLogP3.27
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 4-methyl-3H-1,3-benzothiazole-2-thione (CID 5138501) is 4-methyl-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4-methyl-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 4-methyl-3H-1,3-benzothiazole-2-thione is Cc1cccc2sc(=S)[nH]c12.
What is the InChIKey of 4-methyl-3H-1,3-benzothiazole-2-thione?
The InChIKey is JACGKHGTBZGVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2/c1-5-3-2-4-6-7(5)9-8(10)11-6/h2-4H,1H3,(H,9,10).
What are the key properties of 4-methyl-3H-1,3-benzothiazole-2-thione?
4-methyl-3H-1,3-benzothiazole-2-thione has a molecular weight of 181.28 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 5138501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).