1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C13H24IN3OS — CID 111607046

IUPAC1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(C)(C)OC.I
InChIInChI=1S/C13H23N3OS.HI/c1-5-14-12(16-10-13(2,3)17-4)15-8-11-6-7-18-9-11;/h6-7,9H,5,8,10H2,1-4H3,(H2,14,15,16);1H
InChIKeyDGYSOKUHPVOWDU-UHFFFAOYSA-N
MW397.33 g/mol
LogP2.85
Rot. Bonds6

About 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111607046) has the molecular formula C13H24IN3OS and a molecular weight of 397.33 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111607046
Molecular FormulaC13H24IN3OS
Molecular Weight397.33 g/mol
Exact Mass397.07
IUPAC Name1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(C)(C)OC.I
InChIInChI=1S/C13H23N3OS.HI/c1-5-14-12(16-10-13(2,3)17-4)15-8-11-6-7-18-9-11;/h6-7,9H,5,8,10H2,1-4H3,(H2,14,15,16);1H
InChIKeyDGYSOKUHPVOWDU-UHFFFAOYSA-N
XLogP2.85
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(dimethylamino)-2-methylpropyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938870
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941112
1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 110964445
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939436
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111605617
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111606575
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111605264
1-[(2,2-dimethylcyclopropyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 119140378
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111170478
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111663847
methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111938946

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111607046) is 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCC(C)(C)OC.I.
What is the InChIKey of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is DGYSOKUHPVOWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS.HI/c1-5-14-12(16-10-13(2,3)17-4)15-8-11-6-7-18-9-11;/h6-7,9H,5,8,10H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 397.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111607046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).