2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine

C13H19N3S — CID 43450504

IUPAC2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine
SMILESCCC(C)(C)Nc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H19N3S/c1-5-13(3,4)16-10-7-11-12(6-9(10)14)17-8(2)15-11/h6-7,16H,5,14H2,1-4H3
InChIKeyBSXVELAGVIHSBV-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.79
Rot. Bonds3

About 2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine

2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine (PubChem CID 43450504) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine
PubChem CID43450504
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine
SMILESCCC(C)(C)Nc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H19N3S/c1-5-13(3,4)16-10-7-11-12(6-9(10)14)17-8(2)15-11/h6-7,16H,5,14H2,1-4H3
InChIKeyBSXVELAGVIHSBV-UHFFFAOYSA-N
XLogP3.79
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
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-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine (CID 43450504) is 2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine is CCC(C)(C)Nc1cc2nc(C)sc2cc1N.
What is the InChIKey of 2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is BSXVELAGVIHSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-5-13(3,4)16-10-7-11-12(6-9(10)14)17-8(2)15-11/h6-7,16H,5,14H2,1-4H3.
What are the key properties of 2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 249.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-(2-methylbutan-2-yl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 43450504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).