2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide

C9H18IN3O2S — CID 120662733

IUPAC2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CC1(S(C)(=O)=O)CC1.I
InChIInChI=1S/C9H17N3O2S.HI/c1-3-6-11-8(10)12-7-9(4-5-9)15(2,13)14;/h3H,1,4-7H2,2H3,(H3,10,11,12);1H
InChIKeyWBCWBIUMLBUHDY-UHFFFAOYSA-N
MW359.23 g/mol
LogP0.27
Rot. Bonds5

About 2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide

2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide (PubChem CID 120662733) has the molecular formula C9H18IN3O2S and a molecular weight of 359.23 g/mol. Its IUPAC name is 2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide
PubChem CID120662733
Molecular FormulaC9H18IN3O2S
Molecular Weight359.23 g/mol
Exact Mass359.02
IUPAC Name2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CC1(S(C)(=O)=O)CC1.I
InChIInChI=1S/C9H17N3O2S.HI/c1-3-6-11-8(10)12-7-9(4-5-9)15(2,13)14;/h3H,1,4-7H2,2H3,(H3,10,11,12);1H
InChIKeyWBCWBIUMLBUHDY-UHFFFAOYSA-N
XLogP0.27
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 50.27
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylprop-2-enyl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662776
2-[(1-methylsulfonylcyclopropyl)methyl]-1-propylguanidine
CID 120662788
1-hydroxy-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 130774826
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide
CID 136703894
2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide
CID 120973744
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111464779
2-[2-(4-hydroxyoxan-4-yl)ethyl]-1-prop-2-enylguanidine;hydroiodide
CID 137158975
2-[3-[ethyl(methylsulfonyl)amino]propyl]-1-prop-2-enylguanidine
CID 136700148
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine
CID 136703895
1-cyclobutyl-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine
CID 122096093
1-cyclopentyl-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine
CID 120973749
2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]-1-prop-2-enylguanidine
CID 111911840

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide (CID 120662733) is 2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/CC1(S(C)(=O)=O)CC1.I.
What is the InChIKey of 2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is WBCWBIUMLBUHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S.HI/c1-3-6-11-8(10)12-7-9(4-5-9)15(2,13)14;/h3H,1,4-7H2,2H3,(H3,10,11,12);1H.
What are the key properties of 2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide?
2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 359.23 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-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 120662733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).