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

C16H14N2S4 — CID 159900509

IUPAC5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione
SMILESCc1ccc2[nH]c(=S)sc2c1.Cc1ccc2sc(=S)[nH]c2c1
InChIInChI=1S/2C8H7NS2/c1-5-2-3-7-6(4-5)9-8(10)11-7;1-5-2-3-6-7(4-5)11-8(10)9-6/h2*2-4H,1H3,(H,9,10)
InChIKeyNVWXHIVZRGBVAX-UHFFFAOYSA-N
MW362.57 g/mol
LogP6.53
Rot. Bonds

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

5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione (PubChem CID 159900509) has the molecular formula C16H14N2S4 and a molecular weight of 362.57 g/mol. Its IUPAC name is 5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione
PubChem CID159900509
Molecular FormulaC16H14N2S4
Molecular Weight362.57 g/mol
Exact Mass362.00
IUPAC Name5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione
SMILESCc1ccc2[nH]c(=S)sc2c1.Cc1ccc2sc(=S)[nH]c2c1
InChIInChI=1S/2C8H7NS2/c1-5-2-3-7-6(4-5)9-8(10)11-7;1-5-2-3-6-7(4-5)11-8(10)9-6/h2*2-4H,1H3,(H,9,10)
InChIKeyNVWXHIVZRGBVAX-UHFFFAOYSA-N
XLogP6.53
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.57
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione (CID 159900509) is 5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione is Cc1ccc2[nH]c(=S)sc2c1.Cc1ccc2sc(=S)[nH]c2c1.
What is the InChIKey of 5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione?
The InChIKey is NVWXHIVZRGBVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7NS2/c1-5-2-3-7-6(4-5)9-8(10)11-7;1-5-2-3-6-7(4-5)11-8(10)9-6/h2*2-4H,1H3,(H,9,10).
What are the key properties of 5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione?
5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione has a molecular weight of 362.57 g/mol, XLogP of 6.53, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 159900509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).