1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C15H23IN4OS — CID 111764426

IUPAC1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCc1c(C)noc1C.I
InChIInChI=1S/C15H22N4OS.HI/c1-4-16-15(18-10-13-6-5-9-21-13)17-8-7-14-11(2)19-20-12(14)3;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyBJLGWWKBRHQOSO-UHFFFAOYSA-N
MW434.35 g/mol
LogP3.27
Rot. Bonds6

About 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111764426) has the molecular formula C15H23IN4OS and a molecular weight of 434.35 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111764426
Molecular FormulaC15H23IN4OS
Molecular Weight434.35 g/mol
Exact Mass434.06
IUPAC Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCc1c(C)noc1C.I
InChIInChI=1S/C15H22N4OS.HI/c1-4-16-15(18-10-13-6-5-9-21-13)17-8-7-14-11(2)19-20-12(14)3;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyBJLGWWKBRHQOSO-UHFFFAOYSA-N
XLogP3.27
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431910
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-propylguanidine
CID 111763431
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111601839
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-thiophen-2-ylacetamide
CID 110646267
1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111554583
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257866
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111964977

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111764426) is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCCc1c(C)noc1C.I.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is BJLGWWKBRHQOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS.HI/c1-4-16-15(18-10-13-6-5-9-21-13)17-8-7-14-11(2)19-20-12(14)3;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 434.35 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111764426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).