4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine

C10H9BrN2S — CID 115125281

IUPAC4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1cccs1
InChIInChI=1S/C10H9BrN2S/c11-7-3-4-9(8(12)6-7)13-10-2-1-5-14-10/h1-6,13H,12H2
InChIKeySRUITXSWMDTQJN-UHFFFAOYSA-N
MW269.17 g/mol
LogP3.84
Rot. Bonds2

About 4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine

4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine (PubChem CID 115125281) has the molecular formula C10H9BrN2S and a molecular weight of 269.17 g/mol. Its IUPAC name is 4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine
PubChem CID115125281
Molecular FormulaC10H9BrN2S
Molecular Weight269.17 g/mol
Exact Mass267.97
IUPAC Name4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1cccs1
InChIInChI=1S/C10H9BrN2S/c11-7-3-4-9(8(12)6-7)13-10-2-1-5-14-10/h1-6,13H,12H2
InChIKeySRUITXSWMDTQJN-UHFFFAOYSA-N
XLogP3.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine (CID 115125281) is 4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine is Nc1cc(Br)ccc1Nc1cccs1.
What is the InChIKey of 4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine?
The InChIKey is SRUITXSWMDTQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2S/c11-7-3-4-9(8(12)6-7)13-10-2-1-5-14-10/h1-6,13H,12H2.
What are the key properties of 4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine?
4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine has a molecular weight of 269.17 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-thiophen-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 115125281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).