1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H30IN5O2S2 — CID 111531604

IUPAC1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCCc1ncc(CC)s1.I
InChIInChI=1S/C19H29N5O2S2.HI/c1-4-17-13-23-18(27-17)10-11-22-19(21-5-2)24-12-15-6-8-16(9-7-15)14-28(25,26)20-3;/h6-9,13,20H,4-5,10-12,14H2,1-3H3,(H2,21,22,24);1H
InChIKeyHXGQTIOQMGGAHX-UHFFFAOYSA-N
MW551.52 g/mol
LogP2.67
Rot. Bonds10

About 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111531604) has the molecular formula C19H30IN5O2S2 and a molecular weight of 551.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111531604
Molecular FormulaC19H30IN5O2S2
Molecular Weight551.52 g/mol
Exact Mass551.09
IUPAC Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCCc1ncc(CC)s1.I
InChIInChI=1S/C19H29N5O2S2.HI/c1-4-17-13-23-18(27-17)10-11-22-19(21-5-2)24-12-15-6-8-16(9-7-15)14-28(25,26)20-3;/h6-9,13,20H,4-5,10-12,14H2,1-3H3,(H2,21,22,24);1H
InChIKeyHXGQTIOQMGGAHX-UHFFFAOYSA-N
XLogP2.67
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.52
LogP ≤ 52.67
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

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111533114
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111513254
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111531242
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111532657
methyl N-[4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111532347
N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111531240
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111532176
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111531292
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349576
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111531609
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111513747
N-ethyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111531806

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111531604) is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCCc1ncc(CC)s1.I.
What is the InChIKey of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HXGQTIOQMGGAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S2.HI/c1-4-17-13-23-18(27-17)10-11-22-19(21-5-2)24-12-15-6-8-16(9-7-15)14-28(25,26)20-3;/h6-9,13,20H,4-5,10-12,14H2,1-3H3,(H2,21,22,24);1H.
What are the key properties of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 551.52 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111531604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).