1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine

C11H14BrN3S2 — CID 114000660

IUPAC1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(Sc1ncc[nH]1)c1ccc(Br)s1
InChIInChI=1S/C11H14BrN3S2/c1-2-7(13)10(8-3-4-9(12)16-8)17-11-14-5-6-15-11/h3-7,10H,2,13H2,1H3,(H,14,15)
InChIKeyBPJFOCFJYKKTBX-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.80
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine

1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine (PubChem CID 114000660) has the molecular formula C11H14BrN3S2 and a molecular weight of 332.29 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine
PubChem CID114000660
Molecular FormulaC11H14BrN3S2
Molecular Weight332.29 g/mol
Exact Mass330.98
IUPAC Name1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(Sc1ncc[nH]1)c1ccc(Br)s1
InChIInChI=1S/C11H14BrN3S2/c1-2-7(13)10(8-3-4-9(12)16-8)17-11-14-5-6-15-11/h3-7,10H,2,13H2,1H3,(H,14,15)
InChIKeyBPJFOCFJYKKTBX-UHFFFAOYSA-N
XLogP3.80
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine (CID 114000660) is 1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine is CCC(N)C(Sc1ncc[nH]1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine?
The InChIKey is BPJFOCFJYKKTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3S2/c1-2-7(13)10(8-3-4-9(12)16-8)17-11-14-5-6-15-11/h3-7,10H,2,13H2,1H3,(H,14,15).
What are the key properties of 1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine?
1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine has a molecular weight of 332.29 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-1-(1H-imidazol-2-ylsulfanyl)butan-2-amine is sourced from PubChem (CID 114000660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).