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

C15H23N3S — CID 79476836

IUPAC5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine
SMILESCCC(C)CN(CC)c1cc2nc(C)sc2cc1N
InChIInChI=1S/C15H23N3S/c1-5-10(3)9-18(6-2)14-8-13-15(7-12(14)16)19-11(4)17-13/h7-8,10H,5-6,9,16H2,1-4H3
InChIKeyMHWDYGBFFHEBPC-UHFFFAOYSA-N
MW277.44 g/mol
LogP4.06
Rot. Bonds5

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

5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine (PubChem CID 79476836) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine
PubChem CID79476836
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine
SMILESCCC(C)CN(CC)c1cc2nc(C)sc2cc1N
InChIInChI=1S/C15H23N3S/c1-5-10(3)9-18(6-2)14-8-13-15(7-12(14)16)19-11(4)17-13/h7-8,10H,5-6,9,16H2,1-4H3
InChIKeyMHWDYGBFFHEBPC-UHFFFAOYSA-N
XLogP4.06
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
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-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine (CID 79476836) is 5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine is CCC(C)CN(CC)c1cc2nc(C)sc2cc1N.
What is the InChIKey of 5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is MHWDYGBFFHEBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-5-10(3)9-18(6-2)14-8-13-15(7-12(14)16)19-11(4)17-13/h7-8,10H,5-6,9,16H2,1-4H3.
What are the key properties of 5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine?
5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 277.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 79476836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).