2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide

C10H20Br2N4S2 — CID 45049569

IUPAC2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide
SMILESBr.Br.C(CCSC1=NCCN1)CSC1=NCCN1
InChIInChI=1S/C10H18N4S2.2BrH/c1(7-15-9-11-3-4-12-9)2-8-16-10-13-5-6-14-10;;/h1-8H2,(H,11,12)(H,13,14);2*1H
InChIKeyNOEBUNDKMACGAL-UHFFFAOYSA-N
MW420.24 g/mol
LogP2.31
Rot. Bonds5

About 2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide

2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide (PubChem CID 45049569) has the molecular formula C10H20Br2N4S2 and a molecular weight of 420.24 g/mol. Its IUPAC name is 2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide.

Molecular Properties

Compound Name2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide
PubChem CID45049569
Molecular FormulaC10H20Br2N4S2
Molecular Weight420.24 g/mol
Exact Mass417.95
IUPAC Name2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide
SMILESBr.Br.C(CCSC1=NCCN1)CSC1=NCCN1
InChIInChI=1S/C10H18N4S2.2BrH/c1(7-15-9-11-3-4-12-9)2-8-16-10-13-5-6-14-10;;/h1-8H2,(H,11,12)(H,13,14);2*1H
InChIKeyNOEBUNDKMACGAL-UHFFFAOYSA-N
XLogP2.31
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.24
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide?
The IUPAC name of 2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide (CID 45049569) is 2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide.
What is the SMILES notation for 2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide?
The canonical SMILES for 2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide is Br.Br.C(CCSC1=NCCN1)CSC1=NCCN1.
What is the InChIKey of 2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide?
The InChIKey is NOEBUNDKMACGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S2.2BrH/c1(7-15-9-11-3-4-12-9)2-8-16-10-13-5-6-14-10;;/h1-8H2,(H,11,12)(H,13,14);2*1H.
What are the key properties of 2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide?
2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide has a molecular weight of 420.24 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrobromide is sourced from PubChem (CID 45049569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).