1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C13H21IN4O2S — CID 110980478

IUPAC1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1cccc(S(N)(=O)=O)c1)NCC.I
InChIInChI=1S/C13H20N4O2S.HI/c1-3-8-16-13(15-4-2)17-10-11-6-5-7-12(9-11)20(14,18)19;/h3,5-7,9H,1,4,8,10H2,2H3,(H2,14,18,19)(H2,15,16,17);1H
InChIKeyBMOHYOWDNBUJKK-UHFFFAOYSA-N
MW424.31 g/mol
LogP1.19
Rot. Bonds6

About 1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110980478) has the molecular formula C13H21IN4O2S and a molecular weight of 424.31 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID110980478
Molecular FormulaC13H21IN4O2S
Molecular Weight424.31 g/mol
Exact Mass424.04
IUPAC Name1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1cccc(S(N)(=O)=O)c1)NCC.I
InChIInChI=1S/C13H20N4O2S.HI/c1-3-8-16-13(15-4-2)17-10-11-6-5-7-12(9-11)20(14,18)19;/h3,5-7,9H,1,4,8,10H2,2H3,(H2,14,18,19)(H2,15,16,17);1H
InChIKeyBMOHYOWDNBUJKK-UHFFFAOYSA-N
XLogP1.19
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 51.19
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 110952762
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980003
1-(cyclopropylmethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111870205
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111691821
1-(2,2-diphenylethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111356902
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468590
1-ethyl-3-(7-methyloctyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111204637
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111169563
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111893870
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979920
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056
4-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875099

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 110980478) is 1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is C=CCN/C(=N/Cc1cccc(S(N)(=O)=O)c1)NCC.I.
What is the InChIKey of 1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is BMOHYOWDNBUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S.HI/c1-3-8-16-13(15-4-2)17-10-11-6-5-7-12(9-11)20(14,18)19;/h3,5-7,9H,1,4,8,10H2,2H3,(H2,14,18,19)(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 424.31 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110980478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).