1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide

C11H24IN3O2S — CID 111722138

IUPAC1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(CS(C)(=O)=O)CC1.I
InChIInChI=1S/C11H23N3O2S.HI/c1-4-14(5-2)10(12)13-8-11(6-7-11)9-17(3,15)16;/h4-9H2,1-3H3,(H2,12,13);1H
InChIKeyHDRVJXXEJCUBOT-UHFFFAOYSA-N
MW389.30 g/mol
LogP1.09
Rot. Bonds6

About 1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide

1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111722138) has the molecular formula C11H24IN3O2S and a molecular weight of 389.30 g/mol. Its IUPAC name is 1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID111722138
Molecular FormulaC11H24IN3O2S
Molecular Weight389.30 g/mol
Exact Mass389.06
IUPAC Name1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(CS(C)(=O)=O)CC1.I
InChIInChI=1S/C11H23N3O2S.HI/c1-4-14(5-2)10(12)13-8-11(6-7-11)9-17(3,15)16;/h4-9H2,1-3H3,(H2,12,13);1H
InChIKeyHDRVJXXEJCUBOT-UHFFFAOYSA-N
XLogP1.09
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 111722138) is 1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/CC1(CS(C)(=O)=O)CC1.I.
What is the InChIKey of 1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is HDRVJXXEJCUBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S.HI/c1-4-14(5-2)10(12)13-8-11(6-7-11)9-17(3,15)16;/h4-9H2,1-3H3,(H2,12,13);1H.
What are the key properties of 1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 389.30 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111722138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).