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

C21H31IN4O2S2 — CID 111677183

IUPAC1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C21H30N4O2S2.HI/c1-4-23-21(24-14-17(2)28-20-8-6-5-7-9-20)25-15-18-10-12-19(13-11-18)16-29(26,27)22-3;/h5-13,17,22H,4,14-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyHNOKSQJMXRCBRC-UHFFFAOYSA-N
MW562.54 g/mol
LogP3.59
Rot. Bonds10

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

1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111677183) has the molecular formula C21H31IN4O2S2 and a molecular weight of 562.54 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111677183
Molecular FormulaC21H31IN4O2S2
Molecular Weight562.54 g/mol
Exact Mass562.09
IUPAC Name1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C21H30N4O2S2.HI/c1-4-23-21(24-14-17(2)28-20-8-6-5-7-9-20)25-15-18-10-12-19(13-11-18)16-29(26,27)22-3;/h5-13,17,22H,4,14-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyHNOKSQJMXRCBRC-UHFFFAOYSA-N
XLogP3.59
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.54
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677184
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111990536
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676892
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677622
N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111677156
1-butyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111151392
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850138
1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111677435
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111987351
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986260
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988679

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111677183) is 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is HNOKSQJMXRCBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S2.HI/c1-4-23-21(24-14-17(2)28-20-8-6-5-7-9-20)25-15-18-10-12-19(13-11-18)16-29(26,27)22-3;/h5-13,17,22H,4,14-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 562.54 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111677183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).