3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide

C16H25IN4S2 — CID 111518228

IUPAC3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ncc(CC)s1)N(C)Cc1ccsc1.I
InChIInChI=1S/C16H24N4S2.HI/c1-4-14-10-19-15(22-14)6-8-18-16(17-5-2)20(3)11-13-7-9-21-12-13;/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,17,18);1H
InChIKeyZYGNIEJOCNHGHP-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.03
Rot. Bonds7

About 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide

3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111518228) has the molecular formula C16H25IN4S2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111518228
Molecular FormulaC16H25IN4S2
Molecular Weight464.44 g/mol
Exact Mass464.06
IUPAC Name3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ncc(CC)s1)N(C)Cc1ccsc1.I
InChIInChI=1S/C16H24N4S2.HI/c1-4-14-10-19-15(22-14)6-8-18-16(17-5-2)20(3)11-13-7-9-21-12-13;/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,17,18);1H
InChIKeyZYGNIEJOCNHGHP-UHFFFAOYSA-N
XLogP4.03
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
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

3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519478
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111518256
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
CID 111514684
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
CID 111517909
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382670
3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111514283
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532777
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
3-cyclopentyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 110053723
2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 136920970
2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111375939
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
CID 111517855

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111518228) is 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCc1ncc(CC)s1)N(C)Cc1ccsc1.I.
What is the InChIKey of 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZYGNIEJOCNHGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S2.HI/c1-4-14-10-19-15(22-14)6-8-18-16(17-5-2)20(3)11-13-7-9-21-12-13;/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,17,18);1H.
What are the key properties of 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 464.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111518228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).