2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide

C11H18IN3O2S — CID 110912521

IUPAC2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
SMILESCS(=O)(=O)CCC/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C11H17N3O2S.HI/c1-17(15,16)9-5-8-13-11(12)14-10-6-3-2-4-7-10;/h2-4,6-7H,5,8-9H2,1H3,(H3,12,13,14);1H
InChIKeyYIESVXWJDZTCOU-UHFFFAOYSA-N
MW383.26 g/mol
LogP1.47
Rot. Bonds5

About 2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide

2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide (PubChem CID 110912521) has the molecular formula C11H18IN3O2S and a molecular weight of 383.26 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
PubChem CID110912521
Molecular FormulaC11H18IN3O2S
Molecular Weight383.26 g/mol
Exact Mass383.02
IUPAC Name2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
SMILESCS(=O)(=O)CCC/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C11H17N3O2S.HI/c1-17(15,16)9-5-8-13-11(12)14-10-6-3-2-4-7-10;/h2-4,6-7H,5,8-9H2,1H3,(H3,12,13,14);1H
InChIKeyYIESVXWJDZTCOU-UHFFFAOYSA-N
XLogP1.47
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
1-phenyl-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 110912467
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
1-phenyl-2-(2-sulfamoylethyl)guanidine
CID 62364508
2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
CID 111123503
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182
2-dodecyl-1-phenylguanidine
CID 101076594
2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine
CID 111065202
2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111085304

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide (CID 110912521) is 2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide is CS(=O)(=O)CCC/N=C(\N)Nc1ccccc1.I.
What is the InChIKey of 2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide?
The InChIKey is YIESVXWJDZTCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S.HI/c1-17(15,16)9-5-8-13-11(12)14-10-6-3-2-4-7-10;/h2-4,6-7H,5,8-9H2,1H3,(H3,12,13,14);1H.
What are the key properties of 2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide?
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide has a molecular weight of 383.26 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110912521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).