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

C14H21N3S — CID 63231059

IUPAC2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
SMILESCC(N(C)c1nc2ccc(N)cc2s1)C(C)(C)C
InChIInChI=1S/C14H21N3S/c1-9(14(2,3)4)17(5)13-16-11-7-6-10(15)8-12(11)18-13/h6-9H,15H2,1-5H3
InChIKeyIRGKLBAVHACSDH-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.75
Rot. Bonds2

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

2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine (PubChem CID 63231059) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
PubChem CID63231059
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
SMILESCC(N(C)c1nc2ccc(N)cc2s1)C(C)(C)C
InChIInChI=1S/C14H21N3S/c1-9(14(2,3)4)17(5)13-16-11-7-6-10(15)8-12(11)18-13/h6-9H,15H2,1-5H3
InChIKeyIRGKLBAVHACSDH-UHFFFAOYSA-N
XLogP3.75
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-(3,5-dimethylphenyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63405939
2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257
2-N-(cyclopropylmethyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231248
2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine
CID 79478206
3-[(6-amino-1,3-benzothiazol-2-yl)-propan-2-ylamino]propan-1-ol
CID 63231417
2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79891032
2-N-[3-(diethylamino)propyl]-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 68770772
2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1,3-benzothiazole-2,6-diamine
CID 63231299
2-N-(3-methoxyphenyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231344
2-N-methyl-2-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-2,6-diamine
CID 55174185
2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile
CID 63231234
2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231406

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine (CID 63231059) is 2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine is CC(N(C)c1nc2ccc(N)cc2s1)C(C)(C)C.
What is the InChIKey of 2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine?
The InChIKey is IRGKLBAVHACSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-9(14(2,3)4)17(5)13-16-11-7-6-10(15)8-12(11)18-13/h6-9H,15H2,1-5H3.
What are the key properties of 2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine?
2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine has a molecular weight of 263.41 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 63231059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).