2-(2,3-dihydroxypropylsulfanyl)ethanimidamide

C5H12N2O2S — CID 79681850

IUPAC2-(2,3-dihydroxypropylsulfanyl)ethanimidamide
SMILES[H]/N=C(\N)CSCC(O)CO
InChIInChI=1S/C5H12N2O2S/c6-5(7)3-10-2-4(9)1-8/h4,8-9H,1-3H2,(H3,6,7)
InChIKeyXOUKAANWTKNCAV-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.99
Rot. Bonds5

About 2-(2,3-dihydroxypropylsulfanyl)ethanimidamide

2-(2,3-dihydroxypropylsulfanyl)ethanimidamide (PubChem CID 79681850) has the molecular formula C5H12N2O2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)ethanimidamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)ethanimidamide
PubChem CID79681850
Molecular FormulaC5H12N2O2S
Molecular Weight164.23 g/mol
Exact Mass164.06
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)ethanimidamide
SMILES[H]/N=C(\N)CSCC(O)CO
InChIInChI=1S/C5H12N2O2S/c6-5(7)3-10-2-4(9)1-8/h4,8-9H,1-3H2,(H3,6,7)
InChIKeyXOUKAANWTKNCAV-UHFFFAOYSA-N
XLogP-0.99
TPSA90.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)ethanimidamide?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)ethanimidamide (CID 79681850) is 2-(2,3-dihydroxypropylsulfanyl)ethanimidamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)ethanimidamide?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)ethanimidamide is [H]/N=C(\N)CSCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)ethanimidamide?
The InChIKey is XOUKAANWTKNCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S/c6-5(7)3-10-2-4(9)1-8/h4,8-9H,1-3H2,(H3,6,7).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)ethanimidamide?
2-(2,3-dihydroxypropylsulfanyl)ethanimidamide has a molecular weight of 164.23 g/mol, XLogP of -0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)ethanimidamide is sourced from PubChem (CID 79681850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).