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

C16H25N3S — CID 107819793

IUPAC5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCCCCC(CC)CNc1cc2nc(C)sc2cc1N
InChIInChI=1S/C16H25N3S/c1-4-6-7-12(5-2)10-18-14-9-15-16(8-13(14)17)20-11(3)19-15/h8-9,12,18H,4-7,10,17H2,1-3H3
InChIKeyRSGVCCLFVBITIV-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.82
Rot. Bonds7

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

5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 107819793) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID107819793
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCCCCC(CC)CNc1cc2nc(C)sc2cc1N
InChIInChI=1S/C16H25N3S/c1-4-6-7-12(5-2)10-18-14-9-15-16(8-13(14)17)20-11(3)19-15/h8-9,12,18H,4-7,10,17H2,1-3H3
InChIKeyRSGVCCLFVBITIV-UHFFFAOYSA-N
XLogP4.82
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.82
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 5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine (CID 107819793) is 5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine is CCCCC(CC)CNc1cc2nc(C)sc2cc1N.
What is the InChIKey of 5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is RSGVCCLFVBITIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-4-6-7-12(5-2)10-18-14-9-15-16(8-13(14)17)20-11(3)19-15/h8-9,12,18H,4-7,10,17H2,1-3H3.
What are the key properties of 5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 291.46 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 107819793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).