2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine

C9H19N3O2S — CID 120662788

IUPAC2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1(S(C)(=O)=O)CC1
InChIInChI=1S/C9H19N3O2S/c1-3-6-11-8(10)12-7-9(4-5-9)15(2,13)14/h3-7H2,1-2H3,(H3,10,11,12)
InChIKeyAPIFNVZTVFOHHK-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.12
Rot. Bonds5

About 2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine

2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine (PubChem CID 120662788) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine
PubChem CID120662788
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1(S(C)(=O)=O)CC1
InChIInChI=1S/C9H19N3O2S/c1-3-6-11-8(10)12-7-9(4-5-9)15(2,13)14/h3-7H2,1-2H3,(H3,10,11,12)
InChIKeyAPIFNVZTVFOHHK-UHFFFAOYSA-N
XLogP-0.12
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.12
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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Related Compounds

1-hydroxy-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 130774826
1-(2-methylprop-2-enyl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662776
2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 120662733
2-[(1-propan-2-ylcyclopropyl)methyl]-1-propylguanidine
CID 103742062
2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-propylguanidine
CID 114756986
2-[(1-cyclopropylcyclopropyl)methyl]-1-propylguanidine
CID 103837178
2-[(2-methylthiolan-2-yl)methyl]-1-propylguanidine
CID 80528023
1-cyclobutyl-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine
CID 122096093
1-cyclopentyl-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine
CID 120973749
2-(2-methyl-2-methylsulfonylpropyl)-1-propylguanidine;hydroiodide
CID 111696158
2-[(1-morpholin-4-ylcyclohexyl)methyl]-1-propylguanidine
CID 111027624
2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1-propylguanidine
CID 107265937

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine?
The IUPAC name of 2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine (CID 120662788) is 2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine.
What is the SMILES notation for 2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine?
The canonical SMILES for 2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine is CCCN/C(N)=N/CC1(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine?
The InChIKey is APIFNVZTVFOHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-3-6-11-8(10)12-7-9(4-5-9)15(2,13)14/h3-7H2,1-2H3,(H3,10,11,12).
What are the key properties of 2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine?
2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine has a molecular weight of 233.34 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine is sourced from PubChem (CID 120662788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).