3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine

C12H16N2S — CID 116999892

IUPAC3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
SMILESCC(C)(CCN)c1nc2ccccc2s1
InChIInChI=1S/C12H16N2S/c1-12(2,7-8-13)11-14-9-5-3-4-6-10(9)15-11/h3-6H,7-8,13H2,1-2H3
InChIKeyUVOOHHOFYGSQPL-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.92
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine

3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine (PubChem CID 116999892) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
PubChem CID116999892
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
SMILESCC(C)(CCN)c1nc2ccccc2s1
InChIInChI=1S/C12H16N2S/c1-12(2,7-8-13)11-14-9-5-3-4-6-10(9)15-11/h3-6H,7-8,13H2,1-2H3
InChIKeyUVOOHHOFYGSQPL-UHFFFAOYSA-N
XLogP2.92
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
N-(1,3-benzothiazol-2-yl)-2,2-dimethylpentane-1,5-diamine
CID 114149292
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
CID 167547125
1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine
CID 87678031
2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole
CID 122202776
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol
CID 10901653
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one
CID 116574888
N'-(1,3-benzothiazol-2-yl)-2,2-diethylpropane-1,3-diamine
CID 114164222
4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
CID 83854965
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine (CID 116999892) is 3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine is CC(C)(CCN)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine?
The InChIKey is UVOOHHOFYGSQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-12(2,7-8-13)11-14-9-5-3-4-6-10(9)15-11/h3-6H,7-8,13H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine?
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine has a molecular weight of 220.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 116999892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).