2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C18H30IN7OS — CID 111284660

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C18H29N7OS.HI/c1-4-19-18(21-13-17-23-22-14(2)24(17)3)20-12-15(16-6-5-11-27-16)25-7-9-26-10-8-25;/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyBFSAUHTVUITPON-UHFFFAOYSA-N
MW519.46 g/mol
LogP1.93
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284660) has the molecular formula C18H30IN7OS and a molecular weight of 519.46 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111284660
Molecular FormulaC18H30IN7OS
Molecular Weight519.46 g/mol
Exact Mass519.13
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C18H29N7OS.HI/c1-4-19-18(21-13-17-23-22-14(2)24(17)3)20-12-15(16-6-5-11-27-16)25-7-9-26-10-8-25;/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyBFSAUHTVUITPON-UHFFFAOYSA-N
XLogP1.93
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011974
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284496
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931294
1-ethyl-2-[(3-methyl-2-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111788382
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323606
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111283909
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284320
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284742
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283670
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284840
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111606958

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284660) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc(C)n1C)NCC(c1cccs1)N1CCOCC1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is BFSAUHTVUITPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7OS.HI/c1-4-19-18(21-13-17-23-22-14(2)24(17)3)20-12-15(16-6-5-11-27-16)25-7-9-26-10-8-25;/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 519.46 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).