1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide

C11H24IN3O2S — CID 111722186

IUPAC1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCN(C)C(=NCC1(CS(C)(=O)=O)CC1)N(C)C.I
InChIInChI=1S/C11H23N3O2S.HI/c1-13(2)10(14(3)4)12-8-11(6-7-11)9-17(5,15)16;/h6-9H2,1-5H3;1H
InChIKeyPABRDDXGCWYETA-UHFFFAOYSA-N
MW389.30 g/mol
LogP0.91
Rot. Bonds4

About 1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide

1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111722186) has the molecular formula C11H24IN3O2S and a molecular weight of 389.30 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID111722186
Molecular FormulaC11H24IN3O2S
Molecular Weight389.30 g/mol
Exact Mass389.06
IUPAC Name1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCN(C)C(=NCC1(CS(C)(=O)=O)CC1)N(C)C.I
InChIInChI=1S/C11H23N3O2S.HI/c1-13(2)10(14(3)4)12-8-11(6-7-11)9-17(5,15)16;/h6-9H2,1-5H3;1H
InChIKeyPABRDDXGCWYETA-UHFFFAOYSA-N
XLogP0.91
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 50.91
H-Bond Donors ≤ 50
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 1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 111722186) is 1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide is CN(C)C(=NCC1(CS(C)(=O)=O)CC1)N(C)C.I.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is PABRDDXGCWYETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S.HI/c1-13(2)10(14(3)4)12-8-11(6-7-11)9-17(5,15)16;/h6-9H2,1-5H3;1H.
What are the key properties of 1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 389.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111722186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).