N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride

C8H16ClN3S — CID 86262337

IUPACN-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride
SMILESCCNCCSc1nccn1C.Cl
InChIInChI=1S/C8H15N3S.ClH/c1-3-9-5-7-12-8-10-4-6-11(8)2;/h4,6,9H,3,5,7H2,1-2H3;1H
InChIKeyNFKJAWSNULXCFO-UHFFFAOYSA-N
MW221.76 g/mol
LogP1.54
Rot. Bonds5

About N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride

N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride (PubChem CID 86262337) has the molecular formula C8H16ClN3S and a molecular weight of 221.76 g/mol. Its IUPAC name is N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride
PubChem CID86262337
Molecular FormulaC8H16ClN3S
Molecular Weight221.76 g/mol
Exact Mass221.08
IUPAC NameN-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride
SMILESCCNCCSc1nccn1C.Cl
InChIInChI=1S/C8H15N3S.ClH/c1-3-9-5-7-12-8-10-4-6-11(8)2;/h4,6,9H,3,5,7H2,1-2H3;1H
InChIKeyNFKJAWSNULXCFO-UHFFFAOYSA-N
XLogP1.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.76
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride (CID 86262337) is N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride is CCNCCSc1nccn1C.Cl.
What is the InChIKey of N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride?
The InChIKey is NFKJAWSNULXCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S.ClH/c1-3-9-5-7-12-8-10-4-6-11(8)2;/h4,6,9H,3,5,7H2,1-2H3;1H.
What are the key properties of N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride?
N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride has a molecular weight of 221.76 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 86262337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).