1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine

C8H19N3OS — CID 106248117

IUPAC1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine
SMILESCCN/C(N)=N/CC(C)(O)CSC
InChIInChI=1S/C8H19N3OS/c1-4-10-7(9)11-5-8(2,12)6-13-3/h12H,4-6H2,1-3H3,(H3,9,10,11)
InChIKeyOACKYRKVVBBKHZ-UHFFFAOYSA-N
MW205.33 g/mol
LogP0.02
Rot. Bonds5

About 1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine

1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine (PubChem CID 106248117) has the molecular formula C8H19N3OS and a molecular weight of 205.33 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine
PubChem CID106248117
Molecular FormulaC8H19N3OS
Molecular Weight205.33 g/mol
Exact Mass205.12
IUPAC Name1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine
SMILESCCN/C(N)=N/CC(C)(O)CSC
InChIInChI=1S/C8H19N3OS/c1-4-10-7(9)11-5-8(2,12)6-13-3/h12H,4-6H2,1-3H3,(H3,9,10,11)
InChIKeyOACKYRKVVBBKHZ-UHFFFAOYSA-N
XLogP0.02
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine (CID 106248117) is 1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine is CCN/C(N)=N/CC(C)(O)CSC.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine?
The InChIKey is OACKYRKVVBBKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3OS/c1-4-10-7(9)11-5-8(2,12)6-13-3/h12H,4-6H2,1-3H3,(H3,9,10,11).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine?
1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine has a molecular weight of 205.33 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 106248117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).