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

C14H21N3S — CID 79478206

IUPAC2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine
SMILESCCC(C)CN(CC)c1nc2ccc(N)cc2s1
InChIInChI=1S/C14H21N3S/c1-4-10(3)9-17(5-2)14-16-12-7-6-11(15)8-13(12)18-14/h6-8,10H,4-5,9,15H2,1-3H3
InChIKeyRQIADNGXQAKTII-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.75
Rot. Bonds5

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

2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 79478206) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine
PubChem CID79478206
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine
SMILESCCC(C)CN(CC)c1nc2ccc(N)cc2s1
InChIInChI=1S/C14H21N3S/c1-4-10(3)9-17(5-2)14-16-12-7-6-11(15)8-13(12)18-14/h6-8,10H,4-5,9,15H2,1-3H3
InChIKeyRQIADNGXQAKTII-UHFFFAOYSA-N
XLogP3.75
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1,3-benzothiazole-2,6-diamine
CID 63231299
2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile
CID 63231234
2-N-[3-(diethylamino)propyl]-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 68770772
2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231059
2-N-cyclohexyl-2-N-ethyl-1,3-benzothiazole-2,6-diamine
CID 63231075
5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine
CID 79476836
3-[(6-amino-1,3-benzothiazol-2-yl)-propan-2-ylamino]propan-1-ol
CID 63231417
5-(aminomethyl)-N,4-diethyl-N-(2-methylbutyl)-1,3-thiazol-2-amine
CID 79480965
3-N-ethyl-3-N-(2-methylbutyl)benzene-1,3-diamine
CID 63229637
2-N-(cyclopropylmethyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231248
2-N-(3,5-dimethylphenyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63405939
2-N-ethyl-2-N-(2-methylbutyl)pyridine-2,5-diamine
CID 79477624

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine (CID 79478206) is 2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine is CCC(C)CN(CC)c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is RQIADNGXQAKTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-4-10(3)9-17(5-2)14-16-12-7-6-11(15)8-13(12)18-14/h6-8,10H,4-5,9,15H2,1-3H3.
What are the key properties of 2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine?
2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 263.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 79478206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).