1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine

C13H15BrN2S — CID 79534201

IUPAC1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine
SMILESNC1(c2nc3ccc(Br)cc3s2)CCCCC1
InChIInChI=1S/C13H15BrN2S/c14-9-4-5-10-11(8-9)17-12(16-10)13(15)6-2-1-3-7-13/h4-5,8H,1-3,6-7,15H2
InChIKeyJDVBHWQSIPHAHH-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.18
Rot. Bonds1

About 1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine

1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine (PubChem CID 79534201) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine
PubChem CID79534201
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine
SMILESNC1(c2nc3ccc(Br)cc3s2)CCCCC1
InChIInChI=1S/C13H15BrN2S/c14-9-4-5-10-11(8-9)17-12(16-10)13(15)6-2-1-3-7-13/h4-5,8H,1-3,6-7,15H2
InChIKeyJDVBHWQSIPHAHH-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Aminophenyl)benzothiazole
CID 234475
3-(1,3-Benzothiazol-2-yl)aniline
CID 720999
4-(1,3-Benzothiazol-2-yl)-2-bromoaniline
CID 387948
2-(1,3-Benzothiazol-2-yl)aniline
CID 667680
4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 10496851
Benzothiazole, 6-bromo-2-methyl-
CID 138448
2-(4-Bromophenyl)benzothiazole
CID 2320602
[3-Bromo-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amine
CID 44342066
[4-(1,3-Benzothiazol-2-yl)-3-bromophenyl]amine
CID 44342071
6-Bromo-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole
CID 46885192
2-Benzothiazolecarbothioamide, N-phenyl-
CID 805979
2-Bromo-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 399248

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine?
The IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine (CID 79534201) is 1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine.
What is the SMILES notation for 1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine?
The canonical SMILES for 1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine is NC1(c2nc3ccc(Br)cc3s2)CCCCC1.
What is the InChIKey of 1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine?
The InChIKey is JDVBHWQSIPHAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c14-9-4-5-10-11(8-9)17-12(16-10)13(15)6-2-1-3-7-13/h4-5,8H,1-3,6-7,15H2.
What are the key properties of 1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine?
1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine has a molecular weight of 311.25 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 79534201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).