2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline

C10H10BrN3S — CID 107779694

IUPAC2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline
SMILESNc1cc(CSc2ncc[nH]2)ccc1Br
InChIInChI=1S/C10H10BrN3S/c11-8-2-1-7(5-9(8)12)6-15-10-13-3-4-14-10/h1-5H,6,12H2,(H,13,14)
InChIKeyHSUMDPRBLPWRGG-UHFFFAOYSA-N
MW284.18 g/mol
LogP3.05
Rot. Bonds3

About 2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline

2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline (PubChem CID 107779694) has the molecular formula C10H10BrN3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline
PubChem CID107779694
Molecular FormulaC10H10BrN3S
Molecular Weight284.18 g/mol
Exact Mass282.98
IUPAC Name2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline
SMILESNc1cc(CSc2ncc[nH]2)ccc1Br
InChIInChI=1S/C10H10BrN3S/c11-8-2-1-7(5-9(8)12)6-15-10-13-3-4-14-10/h1-5H,6,12H2,(H,13,14)
InChIKeyHSUMDPRBLPWRGG-UHFFFAOYSA-N
XLogP3.05
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 53.05
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 2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline?
The IUPAC name of 2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline (CID 107779694) is 2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline is Nc1cc(CSc2ncc[nH]2)ccc1Br.
What is the InChIKey of 2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline?
The InChIKey is HSUMDPRBLPWRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3S/c11-8-2-1-7(5-9(8)12)6-15-10-13-3-4-14-10/h1-5H,6,12H2,(H,13,14).
What are the key properties of 2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline?
2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline has a molecular weight of 284.18 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1H-imidazol-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 107779694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).