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

C16H26IN7O2S — CID 111706274

IUPAC1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCc1ncnn1C.I
InChIInChI=1S/C16H25N7O2S.HI/c1-4-18-16(20-10-15-21-12-22-23(15)3)19-9-13-6-5-7-14(8-13)11-26(24,25)17-2;/h5-8,12,17H,4,9-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyRYGKDIXJOSKPJQ-UHFFFAOYSA-N
MW507.40 g/mol
LogP0.74
Rot. Bonds8

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

1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111706274) has the molecular formula C16H26IN7O2S and a molecular weight of 507.40 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111706274
Molecular FormulaC16H26IN7O2S
Molecular Weight507.40 g/mol
Exact Mass507.09
IUPAC Name1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCc1ncnn1C.I
InChIInChI=1S/C16H25N7O2S.HI/c1-4-18-16(20-10-15-21-12-22-23(15)3)19-9-13-6-5-7-14(8-13)11-26(24,25)17-2;/h5-8,12,17H,4,9-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyRYGKDIXJOSKPJQ-UHFFFAOYSA-N
XLogP0.74
TPSA113.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708427
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707554
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111876690
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705734
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707159
1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111579903
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708445
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708345
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111235620
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708269
N-[3-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111705360
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111533114

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111706274) is 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCc1ncnn1C.I.
What is the InChIKey of 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is RYGKDIXJOSKPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2S.HI/c1-4-18-16(20-10-15-21-12-22-23(15)3)19-9-13-6-5-7-14(8-13)11-26(24,25)17-2;/h5-8,12,17H,4,9-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 507.40 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111706274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).