5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione

C8H9NS2 — CID 163609408

IUPAC5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione
SMILESCC1C=c2[nH]c(=S)sc2=CC1
InChIInChI=1S/C8H9NS2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h3-5H,2H2,1H3,(H,9,10)
InChIKeyHEPPDSFMEAPRDU-UHFFFAOYSA-N
MW183.30 g/mol
LogP1.41
Rot. Bonds

About 5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione

5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione (PubChem CID 163609408) has the molecular formula C8H9NS2 and a molecular weight of 183.30 g/mol. Its IUPAC name is 5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione
PubChem CID163609408
Molecular FormulaC8H9NS2
Molecular Weight183.30 g/mol
Exact Mass183.02
IUPAC Name5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione
SMILESCC1C=c2[nH]c(=S)sc2=CC1
InChIInChI=1S/C8H9NS2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h3-5H,2H2,1H3,(H,9,10)
InChIKeyHEPPDSFMEAPRDU-UHFFFAOYSA-N
XLogP1.41
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 51.41
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 5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione (CID 163609408) is 5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione is CC1C=c2[nH]c(=S)sc2=CC1.
What is the InChIKey of 5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione?
The InChIKey is HEPPDSFMEAPRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h3-5H,2H2,1H3,(H,9,10).
What are the key properties of 5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione?
5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione has a molecular weight of 183.30 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 163609408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).