2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine

C8H19N3O2S — CID 62362658

IUPAC2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCCS(C)(=O)=O
InChIInChI=1S/C8H19N3O2S/c1-7(2)11-8(9)10-5-4-6-14(3,12)13/h7H,4-6H2,1-3H3,(H3,9,10,11)
InChIKeyKYUARVBBUMLLTK-UHFFFAOYSA-N
MW221.33 g/mol
LogP-0.27
Rot. Bonds5

About 2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine

2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine (PubChem CID 62362658) has the molecular formula C8H19N3O2S and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine
PubChem CID62362658
Molecular FormulaC8H19N3O2S
Molecular Weight221.33 g/mol
Exact Mass221.12
IUPAC Name2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCCS(C)(=O)=O
InChIInChI=1S/C8H19N3O2S/c1-7(2)11-8(9)10-5-4-6-14(3,12)13/h7H,4-6H2,1-3H3,(H3,9,10,11)
InChIKeyKYUARVBBUMLLTK-UHFFFAOYSA-N
XLogP-0.27
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110920553
2-nonyl-1-propan-2-ylguanidine
CID 111034727
1-hexyl-2-(3-methylsulfonylpropyl)guanidine
CID 111067170
1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine
CID 79822616
2-(5-hydroxy-4-methylpentyl)-1-propan-2-ylguanidine
CID 106162010
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
2-[2-[di(propan-2-yl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 110912003
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111002120
2-[3-(2-methoxyethoxy)propyl]-1-propan-2-ylguanidine
CID 103646281
2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide
CID 111059974

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine?
The IUPAC name of 2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine (CID 62362658) is 2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine.
What is the SMILES notation for 2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine?
The canonical SMILES for 2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CCCS(C)(=O)=O.
What is the InChIKey of 2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine?
The InChIKey is KYUARVBBUMLLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2S/c1-7(2)11-8(9)10-5-4-6-14(3,12)13/h7H,4-6H2,1-3H3,(H3,9,10,11).
What are the key properties of 2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine?
2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine has a molecular weight of 221.33 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine is sourced from PubChem (CID 62362658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).