2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C15H27IN4O2S2 — CID 111897348

IUPAC2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)s1)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C15H26N4O2S2.HI/c1-12-4-5-14(22-12)11-18-15(16-2)17-10-13-6-8-19(9-7-13)23(3,20)21;/h4-5,13H,6-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyJAAYWCNEZKARLC-UHFFFAOYSA-N
MW486.45 g/mol
LogP2.01
Rot. Bonds5

About 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111897348) 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-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111897348
Molecular FormulaC15H27IN4O2S2
Molecular Weight486.45 g/mol
Exact Mass486.06
IUPAC Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)s1)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C15H26N4O2S2.HI/c1-12-4-5-14(22-12)11-18-15(16-2)17-10-13-6-8-19(9-7-13)23(3,20)21;/h4-5,13H,6-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyJAAYWCNEZKARLC-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898248
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899487
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111867815
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111603464
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111899334
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897372
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111249066
1-(2-cyclopropylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111604539
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111947898
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111897585

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111897348) is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C)s1)NCC1CCN(S(C)(=O)=O)CC1.I.
What is the InChIKey of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is JAAYWCNEZKARLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S2.HI/c1-12-4-5-14(22-12)11-18-15(16-2)17-10-13-6-8-19(9-7-13)23(3,20)21;/h4-5,13H,6-11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 486.45 g/mol, XLogP of 2.01, 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-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111897348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).