2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine

C13H15BrN2S — CID 115066741

IUPAC2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
SMILESNC1CCC2N=C(c3ccc(Br)cc3)SC2C1
InChIInChI=1S/C13H15BrN2S/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-4,10-12H,5-7,15H2
InChIKeyQUPHCYLRJCUAKR-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.19
Rot. Bonds1

About 2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine

2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine (PubChem CID 115066741) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
PubChem CID115066741
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
SMILESNC1CCC2N=C(c3ccc(Br)cc3)SC2C1
InChIInChI=1S/C13H15BrN2S/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-4,10-12H,5-7,15H2
InChIKeyQUPHCYLRJCUAKR-UHFFFAOYSA-N
XLogP3.19
TPSA38.38 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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine (CID 115066741) is 2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine is NC1CCC2N=C(c3ccc(Br)cc3)SC2C1.
What is the InChIKey of 2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The InChIKey is QUPHCYLRJCUAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-4,10-12H,5-7,15H2.
What are the key properties of 2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine has a molecular weight of 311.25 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine is sourced from PubChem (CID 115066741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).