3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine

C14H11BrN2S — CID 86580675

IUPAC3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine
SMILESNc1sc2ccccc2c1Nc1cccc(Br)c1
InChIInChI=1S/C14H11BrN2S/c15-9-4-3-5-10(8-9)17-13-11-6-1-2-7-12(11)18-14(13)16/h1-8,17H,16H2
InChIKeyOEJZRDFBUOWHAG-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.99
Rot. Bonds2

About 3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine

3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine (PubChem CID 86580675) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine.

Molecular Properties

Compound Name3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine
PubChem CID86580675
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine
SMILESNc1sc2ccccc2c1Nc1cccc(Br)c1
InChIInChI=1S/C14H11BrN2S/c15-9-4-3-5-10(8-9)17-13-11-6-1-2-7-12(11)18-14(13)16/h1-8,17H,16H2
InChIKeyOEJZRDFBUOWHAG-UHFFFAOYSA-N
XLogP4.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine?
The IUPAC name of 3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine (CID 86580675) is 3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine.
What is the SMILES notation for 3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine?
The canonical SMILES for 3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine is Nc1sc2ccccc2c1Nc1cccc(Br)c1.
What is the InChIKey of 3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine?
The InChIKey is OEJZRDFBUOWHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c15-9-4-3-5-10(8-9)17-13-11-6-1-2-7-12(11)18-14(13)16/h1-8,17H,16H2.
What are the key properties of 3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine?
3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine has a molecular weight of 319.23 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-bromophenyl)-1-benzothiophene-2,3-diamine is sourced from PubChem (CID 86580675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).