4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol

C10H20N3S+ — CID 126664904

IUPAC4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol
SMILESCNCCn1cc[n+](CCCCS)c1
InChIInChI=1S/C10H19N3S/c1-11-4-6-13-8-7-12(10-13)5-2-3-9-14/h7-8,10-11H,2-6,9H2,1H3/p+1
InChIKeyNMOTUOXLBDNQJW-UHFFFAOYSA-O
MW214.36 g/mol
LogP0.70
Rot. Bonds7

About 4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol

4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol (PubChem CID 126664904) has the molecular formula C10H20N3S+ and a molecular weight of 214.36 g/mol. Its IUPAC name is 4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol.

Molecular Properties

Compound Name4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol
PubChem CID126664904
Molecular FormulaC10H20N3S+
Molecular Weight214.36 g/mol
Exact Mass214.14
IUPAC Name4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol
SMILESCNCCn1cc[n+](CCCCS)c1
InChIInChI=1S/C10H19N3S/c1-11-4-6-13-8-7-12(10-13)5-2-3-9-14/h7-8,10-11H,2-6,9H2,1H3/p+1
InChIKeyNMOTUOXLBDNQJW-UHFFFAOYSA-O
XLogP0.70
TPSA20.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol?
The IUPAC name of 4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol (CID 126664904) is 4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol.
What is the SMILES notation for 4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol?
The canonical SMILES for 4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol is CNCCn1cc[n+](CCCCS)c1.
What is the InChIKey of 4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol?
The InChIKey is NMOTUOXLBDNQJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19N3S/c1-11-4-6-13-8-7-12(10-13)5-2-3-9-14/h7-8,10-11H,2-6,9H2,1H3/p+1.
What are the key properties of 4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol?
4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol has a molecular weight of 214.36 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(methylamino)ethyl]imidazol-1-ium-1-yl]butane-1-thiol is sourced from PubChem (CID 126664904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).