2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C13H27IN4O3S2 — CID 111833136

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)N1CCSCC1)NCC1CCCO1.I
InChIInChI=1S/C13H26N4O3S2.HI/c1-14-13(16-11-12-3-2-7-20-12)15-4-10-22(18,19)17-5-8-21-9-6-17;/h12H,2-11H2,1H3,(H2,14,15,16);1H
InChIKeyRCUBVMYHLOKHBA-UHFFFAOYSA-N
MW478.42 g/mol
LogP0.33
Rot. Bonds6

About 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide

2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111833136) has the molecular formula C13H27IN4O3S2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111833136
Molecular FormulaC13H27IN4O3S2
Molecular Weight478.42 g/mol
Exact Mass478.06
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)N1CCSCC1)NCC1CCCO1.I
InChIInChI=1S/C13H26N4O3S2.HI/c1-14-13(16-11-12-3-2-7-20-12)15-4-10-22(18,19)17-5-8-21-9-6-17;/h12H,2-11H2,1H3,(H2,14,15,16);1H
InChIKeyRCUBVMYHLOKHBA-UHFFFAOYSA-N
XLogP0.33
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155535
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665
2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155543
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119145854
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510651
2-methyl-1-(2-piperidin-1-ylethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833647
N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111138286
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139398
1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111546160
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111614044
2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine
CID 111833359
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139625

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111833136) is 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)N1CCSCC1)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is RCUBVMYHLOKHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S2.HI/c1-14-13(16-11-12-3-2-7-20-12)15-4-10-22(18,19)17-5-8-21-9-6-17;/h12H,2-11H2,1H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111833136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).