2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C19H28IN5O3S2 — CID 111283952

IUPAC2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C19H27N5O3S2.HI/c1-21-19(22-13-15-4-2-5-16(12-15)29(20,25)26)23-14-17(18-6-3-11-28-18)24-7-9-27-10-8-24;/h2-6,11-12,17H,7-10,13-14H2,1H3,(H2,20,25,26)(H2,21,22,23);1H
InChIKeyFWJHJABXCHNNIE-UHFFFAOYSA-N
MW565.50 g/mol
LogP1.75
Rot. Bonds7

About 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111283952) has the molecular formula C19H28IN5O3S2 and a molecular weight of 565.50 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111283952
Molecular FormulaC19H28IN5O3S2
Molecular Weight565.50 g/mol
Exact Mass565.07
IUPAC Name2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C19H27N5O3S2.HI/c1-21-19(22-13-15-4-2-5-16(12-15)29(20,25)26)23-14-17(18-6-3-11-28-18)24-7-9-27-10-8-24;/h2-6,11-12,17H,7-10,13-14H2,1H3,(H2,20,25,26)(H2,21,22,23);1H
InChIKeyFWJHJABXCHNNIE-UHFFFAOYSA-N
XLogP1.75
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.50
LogP ≤ 51.75
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-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111774601
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111201709
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283893
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283797
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283927
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283583
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011892
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111830074
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283795
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284120

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111283952) is 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCC(c1cccs1)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FWJHJABXCHNNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S2.HI/c1-21-19(22-13-15-4-2-5-16(12-15)29(20,25)26)23-14-17(18-6-3-11-28-18)24-7-9-27-10-8-24;/h2-6,11-12,17H,7-10,13-14H2,1H3,(H2,20,25,26)(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111283952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).