2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol

C7H13N3S — CID 57073754

IUPAC2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol
SMILESCCNCC(S)c1ncc[nH]1
InChIInChI=1S/C7H13N3S/c1-2-8-5-6(11)7-9-3-4-10-7/h3-4,6,8,11H,2,5H2,1H3,(H,9,10)
InChIKeyVHUFEAIJPMJRGB-UHFFFAOYSA-N
MW171.27 g/mol
LogP0.99
Rot. Bonds4

About 2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol

2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol (PubChem CID 57073754) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol.

Molecular Properties

Compound Name2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol
PubChem CID57073754
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol
SMILESCCNCC(S)c1ncc[nH]1
InChIInChI=1S/C7H13N3S/c1-2-8-5-6(11)7-9-3-4-10-7/h3-4,6,8,11H,2,5H2,1H3,(H,9,10)
InChIKeyVHUFEAIJPMJRGB-UHFFFAOYSA-N
XLogP0.99
TPSA40.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol?
The IUPAC name of 2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol (CID 57073754) is 2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol.
What is the SMILES notation for 2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol?
The canonical SMILES for 2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol is CCNCC(S)c1ncc[nH]1.
What is the InChIKey of 2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol?
The InChIKey is VHUFEAIJPMJRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-2-8-5-6(11)7-9-3-4-10-7/h3-4,6,8,11H,2,5H2,1H3,(H,9,10).
What are the key properties of 2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol?
2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol has a molecular weight of 171.27 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-1-(1H-imidazol-2-yl)ethanethiol is sourced from PubChem (CID 57073754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).