2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide

C7H15BrN2S — CID 19240297

IUPAC2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide
SMILESBr.CCCCSC1=NCCN1
InChIInChI=1S/C7H14N2S.BrH/c1-2-3-6-10-7-8-4-5-9-7;/h2-6H2,1H3,(H,8,9);1H
InChIKeyBHQVVAOGOWHQFW-UHFFFAOYSA-N
MW239.18 g/mol
LogP2.06
Rot. Bonds3

About 2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide

2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide (PubChem CID 19240297) has the molecular formula C7H15BrN2S and a molecular weight of 239.18 g/mol. Its IUPAC name is 2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide.

Molecular Properties

Compound Name2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide
PubChem CID19240297
Molecular FormulaC7H15BrN2S
Molecular Weight239.18 g/mol
Exact Mass238.01
IUPAC Name2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide
SMILESBr.CCCCSC1=NCCN1
InChIInChI=1S/C7H14N2S.BrH/c1-2-3-6-10-7-8-4-5-9-7;/h2-6H2,1H3,(H,8,9);1H
InChIKeyBHQVVAOGOWHQFW-UHFFFAOYSA-N
XLogP2.06
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide?
The IUPAC name of 2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide (CID 19240297) is 2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide.
What is the SMILES notation for 2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide?
The canonical SMILES for 2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide is Br.CCCCSC1=NCCN1.
What is the InChIKey of 2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide?
The InChIKey is BHQVVAOGOWHQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S.BrH/c1-2-3-6-10-7-8-4-5-9-7;/h2-6H2,1H3,(H,8,9);1H.
What are the key properties of 2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide?
2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide has a molecular weight of 239.18 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide is sourced from PubChem (CID 19240297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).