1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide

C14H22IN5O2S — CID 111654151

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)NCC(C)(O)c1ccsc1.I
InChIInChI=1S/C14H21N5O2S.HI/c1-4-15-13(16-7-12-18-10(2)19-21-12)17-9-14(3,20)11-5-6-22-8-11;/h5-6,8,20H,4,7,9H2,1-3H3,(H2,15,16,17);1H
InChIKeySQLKFAPRZJLALV-UHFFFAOYSA-N
MW451.33 g/mol
LogP2.02
Rot. Bonds6

About 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111654151) has the molecular formula C14H22IN5O2S and a molecular weight of 451.33 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111654151
Molecular FormulaC14H22IN5O2S
Molecular Weight451.33 g/mol
Exact Mass451.05
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)NCC(C)(O)c1ccsc1.I
InChIInChI=1S/C14H21N5O2S.HI/c1-4-15-13(16-7-12-18-10(2)19-21-12)17-9-14(3,20)11-5-6-22-8-11;/h5-6,8,20H,4,7,9H2,1-3H3,(H2,15,16,17);1H
InChIKeySQLKFAPRZJLALV-UHFFFAOYSA-N
XLogP2.02
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 52.02
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-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111654980
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111663508
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111663509
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109404224
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111654045
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111653955
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111655111
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111655143
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655252
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111653825
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111654695
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655147

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (CID 111654151) is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)no1)NCC(C)(O)c1ccsc1.I.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is SQLKFAPRZJLALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S.HI/c1-4-15-13(16-7-12-18-10(2)19-21-12)17-9-14(3,20)11-5-6-22-8-11;/h5-6,8,20H,4,7,9H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 451.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111654151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).