3,3-dimethyl-1,2-benzothiazol-2-amine

C9H12N2S — CID 166904749

IUPAC3,3-dimethyl-1,2-benzothiazol-2-amine
SMILESCC1(C)c2ccccc2SN1N
InChIInChI=1S/C9H12N2S/c1-9(2)7-5-3-4-6-8(7)12-11(9)10/h3-6H,10H2,1-2H3
InChIKeyDCAXBRWPPBRSHI-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.12
Rot. Bonds

About 3,3-dimethyl-1,2-benzothiazol-2-amine

3,3-dimethyl-1,2-benzothiazol-2-amine (PubChem CID 166904749) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 3,3-dimethyl-1,2-benzothiazol-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1,2-benzothiazol-2-amine
PubChem CID166904749
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name3,3-dimethyl-1,2-benzothiazol-2-amine
SMILESCC1(C)c2ccccc2SN1N
InChIInChI=1S/C9H12N2S/c1-9(2)7-5-3-4-6-8(7)12-11(9)10/h3-6H,10H2,1-2H3
InChIKeyDCAXBRWPPBRSHI-UHFFFAOYSA-N
XLogP2.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloropropyl)-3,3-dimethyl-1,2-benzothiazole
CID 141008713
3-bromo-3-methyl-2H-1-benzothiophene
CID 142211498
5,5-dimethyl-3,4-dihydro-2H-1-benzothiepine
CID 19935502
1,1,3,3-tetramethyl-2H-isoindole
CID 641027
4-methyl-2,3-dihydrothiochromene-4-thiol
CID 142608887
2-chloro-9,9-dimethylthioxanthene
CID 172804751
benzene;1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 173031980
2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid
CID 19755483
2,3-dimethoxy-3-methyl-2H-1-benzothiophene
CID 15731489
spiro[1,3-dithiolane-2,9'-thioxanthene]
CID 11066133
(3-methyl-2H-1-benzothiophen-3-yl)methyl acetate
CID 101121699
2,3-dibromo-3-methyl-2H-1-benzothiophene
CID 163861029

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,2-benzothiazol-2-amine?
The IUPAC name of 3,3-dimethyl-1,2-benzothiazol-2-amine (CID 166904749) is 3,3-dimethyl-1,2-benzothiazol-2-amine.
What is the SMILES notation for 3,3-dimethyl-1,2-benzothiazol-2-amine?
The canonical SMILES for 3,3-dimethyl-1,2-benzothiazol-2-amine is CC1(C)c2ccccc2SN1N.
What is the InChIKey of 3,3-dimethyl-1,2-benzothiazol-2-amine?
The InChIKey is DCAXBRWPPBRSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-9(2)7-5-3-4-6-8(7)12-11(9)10/h3-6H,10H2,1-2H3.
What are the key properties of 3,3-dimethyl-1,2-benzothiazol-2-amine?
3,3-dimethyl-1,2-benzothiazol-2-amine has a molecular weight of 180.28 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,2-benzothiazol-2-amine is sourced from PubChem (CID 166904749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).