2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide

C8H16BrN3S — CID 126664879

IUPAC2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide
SMILESNCCC[n+]1ccn(CCS)c1.[Br-]
InChIInChI=1S/C8H15N3S.BrH/c9-2-1-3-10-4-5-11(8-10)6-7-12;/h4-5,8H,1-3,6-7,9H2;1H
InChIKeyMAECJFFJQBPLTB-UHFFFAOYSA-N
MW266.21 g/mol
LogP-2.94
Rot. Bonds5

About 2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide

2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide (PubChem CID 126664879) has the molecular formula C8H16BrN3S and a molecular weight of 266.21 g/mol. Its IUPAC name is 2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide.

Molecular Properties

Compound Name2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide
PubChem CID126664879
Molecular FormulaC8H16BrN3S
Molecular Weight266.21 g/mol
Exact Mass265.02
IUPAC Name2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide
SMILESNCCC[n+]1ccn(CCS)c1.[Br-]
InChIInChI=1S/C8H15N3S.BrH/c9-2-1-3-10-4-5-11(8-10)6-7-12;/h4-5,8H,1-3,6-7,9H2;1H
InChIKeyMAECJFFJQBPLTB-UHFFFAOYSA-N
XLogP-2.94
TPSA34.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 5-2.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol
CID 126664904
4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol
CID 126665002
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1,3-dihexylimidazol-1-ium bromide
CID 13045373
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide
CID 159249638
1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide?
The IUPAC name of 2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide (CID 126664879) is 2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide.
What is the SMILES notation for 2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide?
The canonical SMILES for 2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide is NCCC[n+]1ccn(CCS)c1.[Br-].
What is the InChIKey of 2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide?
The InChIKey is MAECJFFJQBPLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S.BrH/c9-2-1-3-10-4-5-11(8-10)6-7-12;/h4-5,8H,1-3,6-7,9H2;1H.
What are the key properties of 2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide?
2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide has a molecular weight of 266.21 g/mol, XLogP of -2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide is sourced from PubChem (CID 126664879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).