2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine

C13H19N3OS — CID 114940589

IUPAC2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine
SMILESCCOC(C)(C)CNc1nc2ccc(N)cc2s1
InChIInChI=1S/C13H19N3OS/c1-4-17-13(2,3)8-15-12-16-10-6-5-9(14)7-11(10)18-12/h5-7H,4,8,14H2,1-3H3,(H,15,16)
InChIKeyOVOULIALVXXGFP-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.11
Rot. Bonds5

About 2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine

2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 114940589) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine
PubChem CID114940589
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine
SMILESCCOC(C)(C)CNc1nc2ccc(N)cc2s1
InChIInChI=1S/C13H19N3OS/c1-4-17-13(2,3)8-15-12-16-10-6-5-9(14)7-11(10)18-12/h5-7H,4,8,14H2,1-3H3,(H,15,16)
InChIKeyOVOULIALVXXGFP-UHFFFAOYSA-N
XLogP3.11
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257
5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol
CID 106141110
2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine
CID 82940537
2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine
CID 55186171
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
CID 114142761
2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
CID 63983124
2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 114118784
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401
2-N-(2-phenylpropan-2-yl)-1,3-benzothiazole-2,6-diamine
CID 173095043
N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 103462904
6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine (CID 114940589) is 2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine is CCOC(C)(C)CNc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is OVOULIALVXXGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-4-17-13(2,3)8-15-12-16-10-6-5-9(14)7-11(10)18-12/h5-7H,4,8,14H2,1-3H3,(H,15,16).
What are the key properties of 2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine?
2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 265.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 114940589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).