2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine

C9H21N3OS — CID 106248124

IUPAC2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine
SMILESCCCN/C(N)=N/CC(C)(O)CSC
InChIInChI=1S/C9H21N3OS/c1-4-5-11-8(10)12-6-9(2,13)7-14-3/h13H,4-7H2,1-3H3,(H3,10,11,12)
InChIKeyMDOPWIOEWMAUFW-UHFFFAOYSA-N
MW219.35 g/mol
LogP0.41
Rot. Bonds6

About 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine

2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine (PubChem CID 106248124) 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-propylguanidine.

Molecular Properties

Compound Name2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine
PubChem CID106248124
Molecular FormulaC9H21N3OS
Molecular Weight219.35 g/mol
Exact Mass219.14
IUPAC Name2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine
SMILESCCCN/C(N)=N/CC(C)(O)CSC
InChIInChI=1S/C9H21N3OS/c1-4-5-11-8(10)12-6-9(2,13)7-14-3/h13H,4-7H2,1-3H3,(H3,10,11,12)
InChIKeyMDOPWIOEWMAUFW-UHFFFAOYSA-N
XLogP0.41
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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-propylguanidine?
The IUPAC name of 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine (CID 106248124) is 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine.
What is the SMILES notation for 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine?
The canonical SMILES for 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine is CCCN/C(N)=N/CC(C)(O)CSC.
What is the InChIKey of 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine?
The InChIKey is MDOPWIOEWMAUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3OS/c1-4-5-11-8(10)12-6-9(2,13)7-14-3/h13H,4-7H2,1-3H3,(H3,10,11,12).
What are the key properties of 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine?
2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-propylguanidine has a molecular weight of 219.35 g/mol, XLogP of 0.41, 6 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-propylguanidine is sourced from PubChem (CID 106248124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).