N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine

C15H13BrN2S — CID 60658936

IUPACN-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine
SMILESCC(Nc1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2S/c1-10(11-6-8-12(16)9-7-11)17-15-18-13-4-2-3-5-14(13)19-15/h2-10H,1H3,(H,17,18)
InChIKeyQXFYIWWBPXDXBQ-UHFFFAOYSA-N
MW333.25 g/mol
LogP5.23
Rot. Bonds3

About N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine

N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 60658936) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine
PubChem CID60658936
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC NameN-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine
SMILESCC(Nc1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2S/c1-10(11-6-8-12(16)9-7-11)17-15-18-13-4-2-3-5-14(13)19-15/h2-10H,1H3,(H,17,18)
InChIKeyQXFYIWWBPXDXBQ-UHFFFAOYSA-N
XLogP5.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.25
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
CID 28533165
N-[1-(4-bromophenyl)ethyl]-6-chloro-1,3-benzothiazol-2-amine
CID 79524862
6-methyl-N-(1-phenylethyl)-1,3-benzothiazol-2-amine
CID 78908879
5-bromo-N-[1-(4-bromophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64625308
N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708
N-(4-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 43372307
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 78961580
1-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethanol
CID 163760821
N-(4-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
CID 2360618
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol
CID 79246244
N-[[4-[(4-bromophenyl)methoxy]phenyl]-cyclopropylmethyl]-1,3-benzothiazol-2-amine
CID 72703074

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine (CID 60658936) is N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine is CC(Nc1nc2ccccc2s1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is QXFYIWWBPXDXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-10(11-6-8-12(16)9-7-11)17-15-18-13-4-2-3-5-14(13)19-15/h2-10H,1H3,(H,17,18).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine?
N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 333.25 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 60658936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).