2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine

C9H21N3O2S — CID 64642651

IUPAC2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine
SMILESCC(C)C/N=C(\N)NC(C)CS(C)(=O)=O
InChIInChI=1S/C9H21N3O2S/c1-7(2)5-11-9(10)12-8(3)6-15(4,13)14/h7-8H,5-6H2,1-4H3,(H3,10,11,12)
InChIKeyVZJIRRJEGOXHBB-UHFFFAOYSA-N
MW235.35 g/mol
LogP-0.02
Rot. Bonds5

About 2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine

2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine (PubChem CID 64642651) has the molecular formula C9H21N3O2S and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine
PubChem CID64642651
Molecular FormulaC9H21N3O2S
Molecular Weight235.35 g/mol
Exact Mass235.14
IUPAC Name2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine
SMILESCC(C)C/N=C(\N)NC(C)CS(C)(=O)=O
InChIInChI=1S/C9H21N3O2S/c1-7(2)5-11-9(10)12-8(3)6-15(4,13)14/h7-8H,5-6H2,1-4H3,(H3,10,11,12)
InChIKeyVZJIRRJEGOXHBB-UHFFFAOYSA-N
XLogP-0.02
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
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-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine (CID 64642651) is 2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine is CC(C)C/N=C(\N)NC(C)CS(C)(=O)=O.
What is the InChIKey of 2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine?
The InChIKey is VZJIRRJEGOXHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2S/c1-7(2)5-11-9(10)12-8(3)6-15(4,13)14/h7-8H,5-6H2,1-4H3,(H3,10,11,12).
What are the key properties of 2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine?
2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine has a molecular weight of 235.35 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)guanidine is sourced from PubChem (CID 64642651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).