1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine

C12H15ClN2S — CID 43185909

IUPAC1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H15ClN2S/c1-3-7(2)11(14)12-15-9-6-8(13)4-5-10(9)16-12/h4-7,11H,3,14H2,1-2H3
InChIKeySWSBDZRHTXVLMK-UHFFFAOYSA-N
MW254.79 g/mol
LogP4.00
Rot. Bonds3

About 1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine

1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine (PubChem CID 43185909) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
PubChem CID43185909
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H15ClN2S/c1-3-7(2)11(14)12-15-9-6-8(13)4-5-10(9)16-12/h4-7,11H,3,14H2,1-2H3
InChIKeySWSBDZRHTXVLMK-UHFFFAOYSA-N
XLogP4.00
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine?
The IUPAC name of 1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine (CID 43185909) is 1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine.
What is the SMILES notation for 1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine?
The canonical SMILES for 1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine is CCC(C)C(N)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine?
The InChIKey is SWSBDZRHTXVLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-3-7(2)11(14)12-15-9-6-8(13)4-5-10(9)16-12/h4-7,11H,3,14H2,1-2H3.
What are the key properties of 1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine?
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine has a molecular weight of 254.79 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine is sourced from PubChem (CID 43185909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).