1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide

C14H23IN4O2S — CID 110982056

IUPAC1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1ccc(S(=O)(=O)NC)cc1)NCC.I
InChIInChI=1S/C14H22N4O2S.HI/c1-4-10-17-14(16-5-2)18-11-12-6-8-13(9-7-12)21(19,20)15-3;/h4,6-9,15H,1,5,10-11H2,2-3H3,(H2,16,17,18);1H
InChIKeyDZPRBBWEXVOTPO-UHFFFAOYSA-N
MW438.34 g/mol
LogP1.45
Rot. Bonds7

About 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110982056) has the molecular formula C14H23IN4O2S and a molecular weight of 438.34 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110982056
Molecular FormulaC14H23IN4O2S
Molecular Weight438.34 g/mol
Exact Mass438.06
IUPAC Name1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1ccc(S(=O)(=O)NC)cc1)NCC.I
InChIInChI=1S/C14H22N4O2S.HI/c1-4-10-17-14(16-5-2)18-11-12-6-8-13(9-7-12)21(19,20)15-3;/h4,6-9,15H,1,5,10-11H2,2-3H3,(H2,16,17,18);1H
InChIKeyDZPRBBWEXVOTPO-UHFFFAOYSA-N
XLogP1.45
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 51.45
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-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
1-ethyl-3-(2-ethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111890928
1-ethyl-3-prop-2-enyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110980901
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655
1-cyclopentyl-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110991780
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229221
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982055
4-[[[ethylamino-[[4-(methylsulfamoyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873698
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257962
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420195
1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110980478

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110982056) is 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/Cc1ccc(S(=O)(=O)NC)cc1)NCC.I.
What is the InChIKey of 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is DZPRBBWEXVOTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S.HI/c1-4-10-17-14(16-5-2)18-11-12-6-8-13(9-7-12)21(19,20)15-3;/h4,6-9,15H,1,5,10-11H2,2-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 438.34 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110982056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).