3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine

C13H15BrN2S — CID 55148266

IUPAC3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine
SMILESNC1CCCC(c2nc3cc(Br)ccc3s2)C1
InChIInChI=1S/C13H15BrN2S/c14-9-4-5-12-11(7-9)16-13(17-12)8-2-1-3-10(15)6-8/h4-5,7-8,10H,1-3,6,15H2
InChIKeyIIRWBXQDDIASSF-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.04
Rot. Bonds1

About 3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine

3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine (PubChem CID 55148266) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine
PubChem CID55148266
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine
SMILESNC1CCCC(c2nc3cc(Br)ccc3s2)C1
InChIInChI=1S/C13H15BrN2S/c14-9-4-5-12-11(7-9)16-13(17-12)8-2-1-3-10(15)6-8/h4-5,7-8,10H,1-3,6,15H2
InChIKeyIIRWBXQDDIASSF-UHFFFAOYSA-N
XLogP4.04
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine?
The IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine (CID 55148266) is 3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine.
What is the SMILES notation for 3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine?
The canonical SMILES for 3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine is NC1CCCC(c2nc3cc(Br)ccc3s2)C1.
What is the InChIKey of 3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine?
The InChIKey is IIRWBXQDDIASSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c14-9-4-5-12-11(7-9)16-13(17-12)8-2-1-3-10(15)6-8/h4-5,7-8,10H,1-3,6,15H2.
What are the key properties of 3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine?
3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine has a molecular weight of 311.25 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 55148266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).