2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine

C9H21N3OS — CID 106248119

IUPAC2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine
SMILESCSCC(C)(O)C/N=C(\N)NC(C)C
InChIInChI=1S/C9H21N3OS/c1-7(2)12-8(10)11-5-9(3,13)6-14-4/h7,13H,5-6H2,1-4H3,(H3,10,11,12)
InChIKeyDLDRFPZQNTXGFJ-UHFFFAOYSA-N
MW219.35 g/mol
LogP0.41
Rot. Bonds5

About 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine

2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine (PubChem CID 106248119) has the molecular formula C9H21N3OS and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine
PubChem CID106248119
Molecular FormulaC9H21N3OS
Molecular Weight219.35 g/mol
Exact Mass219.14
IUPAC Name2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine
SMILESCSCC(C)(O)C/N=C(\N)NC(C)C
InChIInChI=1S/C9H21N3OS/c1-7(2)12-8(10)11-5-9(3,13)6-14-4/h7,13H,5-6H2,1-4H3,(H3,10,11,12)
InChIKeyDLDRFPZQNTXGFJ-UHFFFAOYSA-N
XLogP0.41
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 50.41
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 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine?
The IUPAC name of 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine (CID 106248119) is 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine.
What is the SMILES notation for 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine?
The canonical SMILES for 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine is CSCC(C)(O)C/N=C(\N)NC(C)C.
What is the InChIKey of 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine?
The InChIKey is DLDRFPZQNTXGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3OS/c1-7(2)12-8(10)11-5-9(3,13)6-14-4/h7,13H,5-6H2,1-4H3,(H3,10,11,12).
What are the key properties of 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine?
2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine has a molecular weight of 219.35 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylguanidine is sourced from PubChem (CID 106248119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).