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

C15H25IN4O2S — CID 110988679

IUPAC1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NC1CC1.I
InChIInChI=1S/C15H24N4O2S.HI/c1-3-17-15(19-14-8-9-14)18-10-12-4-6-13(7-5-12)11-22(20,21)16-2;/h4-7,14,16H,3,8-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyNWSGVZROTMOGMK-UHFFFAOYSA-N
MW452.36 g/mol
LogP1.57
Rot. Bonds7

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

1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110988679) has the molecular formula C15H25IN4O2S and a molecular weight of 452.36 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110988679
Molecular FormulaC15H25IN4O2S
Molecular Weight452.36 g/mol
Exact Mass452.07
IUPAC Name1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NC1CC1.I
InChIInChI=1S/C15H24N4O2S.HI/c1-3-17-15(19-14-8-9-14)18-10-12-4-6-13(7-5-12)11-22(20,21)16-2;/h4-7,14,16H,3,8-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyNWSGVZROTMOGMK-UHFFFAOYSA-N
XLogP1.57
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 51.57
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-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110988680
1-cyclopropyl-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987917
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111190046
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111255907
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111189635
1-cyclopentyl-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110991780
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111189421
1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850138
4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110988661
1-butyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111151392

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 110988679) is 1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NWSGVZROTMOGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S.HI/c1-3-17-15(19-14-8-9-14)18-10-12-4-6-13(7-5-12)11-22(20,21)16-2;/h4-7,14,16H,3,8-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 452.36 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110988679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).