2-methyl-3H-1,3-benzothiazole-2,6-diamine

C8H11N3S — CID 68773710

IUPAC2-methyl-3H-1,3-benzothiazole-2,6-diamine
SMILESCC1(N)Nc2ccc(N)cc2S1
InChIInChI=1S/C8H11N3S/c1-8(10)11-6-3-2-5(9)4-7(6)12-8/h2-4,11H,9-10H2,1H3
InChIKeyALMUZJLCGPEFBF-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.42
Rot. Bonds

About 2-methyl-3H-1,3-benzothiazole-2,6-diamine

2-methyl-3H-1,3-benzothiazole-2,6-diamine (PubChem CID 68773710) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-methyl-3H-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-methyl-3H-1,3-benzothiazole-2,6-diamine
PubChem CID68773710
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name2-methyl-3H-1,3-benzothiazole-2,6-diamine
SMILESCC1(N)Nc2ccc(N)cc2S1
InChIInChI=1S/C8H11N3S/c1-8(10)11-6-3-2-5(9)4-7(6)12-8/h2-4,11H,9-10H2,1H3
InChIKeyALMUZJLCGPEFBF-UHFFFAOYSA-N
XLogP1.42
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3H-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-methyl-3H-1,3-benzothiazole-2,6-diamine (CID 68773710) is 2-methyl-3H-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-methyl-3H-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-methyl-3H-1,3-benzothiazole-2,6-diamine is CC1(N)Nc2ccc(N)cc2S1.
What is the InChIKey of 2-methyl-3H-1,3-benzothiazole-2,6-diamine?
The InChIKey is ALMUZJLCGPEFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-8(10)11-6-3-2-5(9)4-7(6)12-8/h2-4,11H,9-10H2,1H3.
What are the key properties of 2-methyl-3H-1,3-benzothiazole-2,6-diamine?
2-methyl-3H-1,3-benzothiazole-2,6-diamine has a molecular weight of 181.26 g/mol, XLogP of 1.42, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3H-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 68773710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).