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

C18H28IN5O2S2 — CID 111934516

IUPAC1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCCc1csc(C)n1.I
InChIInChI=1S/C18H27N5O2S2.HI/c1-4-20-18(21-9-8-17-12-26-14(2)23-17)22-11-15-6-5-7-16(10-15)13-27(24,25)19-3;/h5-7,10,12,19H,4,8-9,11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyBCUBJVKFQJVFHG-UHFFFAOYSA-N
MW537.49 g/mol
LogP2.42
Rot. Bonds9

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

1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111934516) has the molecular formula C18H28IN5O2S2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111934516
Molecular FormulaC18H28IN5O2S2
Molecular Weight537.49 g/mol
Exact Mass537.07
IUPAC Name1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCCc1csc(C)n1.I
InChIInChI=1S/C18H27N5O2S2.HI/c1-4-20-18(21-9-8-17-12-26-14(2)23-17)22-11-15-6-5-7-16(10-15)13-27(24,25)19-3;/h5-7,10,12,19H,4,8-9,11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyBCUBJVKFQJVFHG-UHFFFAOYSA-N
XLogP2.42
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934356
N-ethyl-3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111932200
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932599
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111533114
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933729
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131669
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111201053
N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111934743
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111589095
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111934516) is 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BCUBJVKFQJVFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S2.HI/c1-4-20-18(21-9-8-17-12-26-14(2)23-17)22-11-15-6-5-7-16(10-15)13-27(24,25)19-3;/h5-7,10,12,19H,4,8-9,11,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111934516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).