1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C18H25IN4O2S — CID 111037889

IUPAC1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(CS(=O)(=O)NC)cc2)c1.I
InChIInChI=1S/C18H24N4O2S.HI/c1-3-14-5-4-6-17(11-14)22-18(19)21-12-15-7-9-16(10-8-15)13-25(23,24)20-2;/h4-11,20H,3,12-13H2,1-2H3,(H3,19,21,22);1H
InChIKeyUSIGDKNBOBXYBX-UHFFFAOYSA-N
MW488.40 g/mol
LogP2.84
Rot. Bonds7

About 1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111037889) has the molecular formula C18H25IN4O2S and a molecular weight of 488.40 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111037889
Molecular FormulaC18H25IN4O2S
Molecular Weight488.40 g/mol
Exact Mass488.07
IUPAC Name1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(CS(=O)(=O)NC)cc2)c1.I
InChIInChI=1S/C18H24N4O2S.HI/c1-3-14-5-4-6-17(11-14)22-18(19)21-12-15-7-9-16(10-8-15)13-25(23,24)20-2;/h4-11,20H,3,12-13H2,1-2H3,(H3,19,21,22);1H
InChIKeyUSIGDKNBOBXYBX-UHFFFAOYSA-N
XLogP2.84
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,4-dimethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037871
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059401
1-(3-ethylphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072462
1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799731
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111079208
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053403
2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111041944

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111037889) is 1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2ccc(CS(=O)(=O)NC)cc2)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is USIGDKNBOBXYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.HI/c1-3-14-5-4-6-17(11-14)22-18(19)21-12-15-7-9-16(10-8-15)13-25(23,24)20-2;/h4-11,20H,3,12-13H2,1-2H3,(H3,19,21,22);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 488.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111037889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).