2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol

C7H15N3S — CID 21155348

IUPAC2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol
SMILESSCCNCCC1=NCCN1
InChIInChI=1S/C7H15N3S/c11-6-5-8-2-1-7-9-3-4-10-7/h8,11H,1-6H2,(H,9,10)
InChIKeyXJTJRLHKPXKZSO-UHFFFAOYSA-N
MW173.28 g/mol
LogP-0.10
Rot. Bonds5

About 2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol

2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol (PubChem CID 21155348) has the molecular formula C7H15N3S and a molecular weight of 173.28 g/mol. Its IUPAC name is 2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol
PubChem CID21155348
Molecular FormulaC7H15N3S
Molecular Weight173.28 g/mol
Exact Mass173.10
IUPAC Name2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol
SMILESSCCNCCC1=NCCN1
InChIInChI=1S/C7H15N3S/c11-6-5-8-2-1-7-9-3-4-10-7/h8,11H,1-6H2,(H,9,10)
InChIKeyXJTJRLHKPXKZSO-UHFFFAOYSA-N
XLogP-0.10
TPSA36.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol?
The IUPAC name of 2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol (CID 21155348) is 2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol.
What is the SMILES notation for 2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol?
The canonical SMILES for 2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol is SCCNCCC1=NCCN1.
What is the InChIKey of 2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol?
The InChIKey is XJTJRLHKPXKZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S/c11-6-5-8-2-1-7-9-3-4-10-7/h8,11H,1-6H2,(H,9,10).
What are the key properties of 2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol?
2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol has a molecular weight of 173.28 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylamino]ethanethiol is sourced from PubChem (CID 21155348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).