2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

C15H27IN4O2S2 — CID 111330997

IUPAC2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NC(C)c1cccs1.I
InChIInChI=1S/C15H26N4O2S2.HI/c1-12(14-5-4-10-22-14)18-15(16-2)17-11-13-6-8-19(9-7-13)23(3,20)21;/h4-5,10,12-13H,6-9,11H2,1-3H3,(H2,16,17,18);1H
InChIKeyMWHSHZOHWVHUOF-UHFFFAOYSA-N
MW486.45 g/mol
LogP2.26
Rot. Bonds5

About 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111330997) has the molecular formula C15H27IN4O2S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111330997
Molecular FormulaC15H27IN4O2S2
Molecular Weight486.45 g/mol
Exact Mass486.06
IUPAC Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NC(C)c1cccs1.I
InChIInChI=1S/C15H26N4O2S2.HI/c1-12(14-5-4-10-22-14)18-15(16-2)17-11-13-6-8-19(9-7-13)23(3,20)21;/h4-5,10,12-13H,6-9,11H2,1-3H3,(H2,16,17,18);1H
InChIKeyMWHSHZOHWVHUOF-UHFFFAOYSA-N
XLogP2.26
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111386410
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677119
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109482483
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111331024
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111947898
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001489
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897348
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111367413
2-methyl-1-propan-2-yl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111125522
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204027

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111330997) is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NC(C)c1cccs1.I.
What is the InChIKey of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is MWHSHZOHWVHUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S2.HI/c1-12(14-5-4-10-22-14)18-15(16-2)17-11-13-6-8-19(9-7-13)23(3,20)21;/h4-5,10,12-13H,6-9,11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 486.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111330997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).