1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H32IN5OS2 — CID 111284872

IUPAC1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCCc1nc(C)cs1.I
InChIInChI=1S/C20H31N5OS2.HI/c1-3-21-20(22-8-4-7-19-24-16(2)15-28-19)23-14-17(18-6-5-13-27-18)25-9-11-26-12-10-25;/h5-6,13,15,17H,3-4,7-12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyLVPWTWBKMRKSKQ-UHFFFAOYSA-N
MW549.55 g/mol
LogP3.69
Rot. Bonds9

About 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284872) has the molecular formula C20H32IN5OS2 and a molecular weight of 549.55 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111284872
Molecular FormulaC20H32IN5OS2
Molecular Weight549.55 g/mol
Exact Mass549.11
IUPAC Name1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCCc1nc(C)cs1.I
InChIInChI=1S/C20H31N5OS2.HI/c1-3-21-20(22-8-4-7-19-24-16(2)15-28-19)23-14-17(18-6-5-13-27-18)25-9-11-26-12-10-25;/h5-6,13,15,17H,3-4,7-12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyLVPWTWBKMRKSKQ-UHFFFAOYSA-N
XLogP3.69
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284870
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284884
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284108
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111765019
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111795323
1-(4-ethoxybutyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283697
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109402082
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283481
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284704
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-phenoxypropyl)guanidine
CID 111283759
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111191306
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111228851

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284872) is 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCCc1nc(C)cs1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is LVPWTWBKMRKSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS2.HI/c1-3-21-20(22-8-4-7-19-24-16(2)15-28-19)23-14-17(18-6-5-13-27-18)25-9-11-26-12-10-25;/h5-6,13,15,17H,3-4,7-12,14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 549.55 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).