6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione

C12H16N2S2 — CID 141055343

IUPAC6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione
SMILESCCC(C)CNc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C12H16N2S2/c1-3-8(2)7-13-9-4-5-10-11(6-9)16-12(15)14-10/h4-6,8,13H,3,7H2,1-2H3,(H,14,15)
InChIKeyLWJLBZRZQFKQQV-UHFFFAOYSA-N
MW252.41 g/mol
LogP4.42
Rot. Bonds4

About 6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione

6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione (PubChem CID 141055343) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione
PubChem CID141055343
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione
SMILESCCC(C)CNc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C12H16N2S2/c1-3-8(2)7-13-9-4-5-10-11(6-9)16-12(15)14-10/h4-6,8,13H,3,7H2,1-2H3,(H,14,15)
InChIKeyLWJLBZRZQFKQQV-UHFFFAOYSA-N
XLogP4.42
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione (CID 141055343) is 6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione is CCC(C)CNc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione?
The InChIKey is LWJLBZRZQFKQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-3-8(2)7-13-9-4-5-10-11(6-9)16-12(15)14-10/h4-6,8,13H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione?
6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione has a molecular weight of 252.41 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 141055343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).