2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium

C7H16N3O2S+ — CID 7713751

IUPAC2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium
SMILESOCC[NH2+]CN1CCN(CO)C1=S
InChIInChI=1S/C7H15N3O2S/c11-4-1-8-5-9-2-3-10(6-12)7(9)13/h8,11-12H,1-6H2/p+1
InChIKeyDOYYCGVPMOPXES-UHFFFAOYSA-O
MW206.29 g/mol
LogP-2.65
Rot. Bonds5

About 2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium

2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium (PubChem CID 7713751) has the molecular formula C7H16N3O2S+ and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium
PubChem CID7713751
Molecular FormulaC7H16N3O2S+
Molecular Weight206.29 g/mol
Exact Mass206.10
IUPAC Name2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium
SMILESOCC[NH2+]CN1CCN(CO)C1=S
InChIInChI=1S/C7H15N3O2S/c11-4-1-8-5-9-2-3-10(6-12)7(9)13/h8,11-12H,1-6H2/p+1
InChIKeyDOYYCGVPMOPXES-UHFFFAOYSA-O
XLogP-2.65
TPSA63.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 5-2.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium?
The IUPAC name of 2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium (CID 7713751) is 2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium?
The canonical SMILES for 2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium is OCC[NH2+]CN1CCN(CO)C1=S.
What is the InChIKey of 2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium?
The InChIKey is DOYYCGVPMOPXES-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15N3O2S/c11-4-1-8-5-9-2-3-10(6-12)7(9)13/h8,11-12H,1-6H2/p+1.
What are the key properties of 2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium?
2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium has a molecular weight of 206.29 g/mol, XLogP of -2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[[3-(hydroxymethyl)-2-sulfanylideneimidazolidin-1-yl]methyl]azanium is sourced from PubChem (CID 7713751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).