3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C18H27IN4O3S2 — CID 111274062

IUPAC3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C18H26N4O3S2.HI/c1-19-18(22(4)12-13-25-15-8-6-5-7-9-15)20-14-16-10-11-17(26-16)27(23,24)21(2)3;/h5-11H,12-14H2,1-4H3,(H,19,20);1H
InChIKeyJGSAJZRAYWVKOE-UHFFFAOYSA-N
MW538.48 g/mol
LogP2.70
Rot. Bonds8

About 3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111274062) has the molecular formula C18H27IN4O3S2 and a molecular weight of 538.48 g/mol. Its IUPAC name is 3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111274062
Molecular FormulaC18H27IN4O3S2
Molecular Weight538.48 g/mol
Exact Mass538.06
IUPAC Name3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C18H26N4O3S2.HI/c1-19-18(22(4)12-13-25-15-8-6-5-7-9-15)20-14-16-10-11-17(26-16)27(23,24)21(2)3;/h5-11H,12-14H2,1-4H3,(H,19,20);1H
InChIKeyJGSAJZRAYWVKOE-UHFFFAOYSA-N
XLogP2.70
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
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

1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
CID 111274169
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414303
1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111273217
1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274208
4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111274343
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
CID 111274449
3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111513951
1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274098
2-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111273347

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111274062) is 3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is JGSAJZRAYWVKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S2.HI/c1-19-18(22(4)12-13-25-15-8-6-5-7-9-15)20-14-16-10-11-17(26-16)27(23,24)21(2)3;/h5-11H,12-14H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 538.48 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111274062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).