2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C13H22IN3OS — CID 119119724

IUPAC2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCCOC1)NCCc1cccs1
InChIInChI=1S/C13H21N3OS.HI/c14-13(15-6-5-12-4-2-8-18-12)16-9-11-3-1-7-17-10-11;/h2,4,8,11H,1,3,5-7,9-10H2,(H3,14,15,16);1H
InChIKeyNBTFRRFHNXTQJS-UHFFFAOYSA-N
MW395.31 g/mol
LogP2.24
Rot. Bonds5

About 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 119119724) has the molecular formula C13H22IN3OS and a molecular weight of 395.31 g/mol. Its IUPAC name is 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID119119724
Molecular FormulaC13H22IN3OS
Molecular Weight395.31 g/mol
Exact Mass395.05
IUPAC Name2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCCOC1)NCCc1cccs1
InChIInChI=1S/C13H21N3OS.HI/c14-13(15-6-5-12-4-2-8-18-12)16-9-11-3-1-7-17-10-11;/h2,4,8,11H,1,3,5-7,9-10H2,(H3,14,15,16);1H
InChIKeyNBTFRRFHNXTQJS-UHFFFAOYSA-N
XLogP2.24
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.24
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

2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119119725
1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084350
2-(oxan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119120012
2-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 122098466
2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119161102
2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111818568
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119146863
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111076729
2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111819463
N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752382
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111082097
2-(6-thiaspiro[2.5]octan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 122101594

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 119119724) is 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is I.N/C(=N\CC1CCCOC1)NCCc1cccs1.
What is the InChIKey of 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is NBTFRRFHNXTQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS.HI/c14-13(15-6-5-12-4-2-8-18-12)16-9-11-3-1-7-17-10-11;/h2,4,8,11H,1,3,5-7,9-10H2,(H3,14,15,16);1H.
What are the key properties of 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 395.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 119119724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).