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

C13H21N3OS — CID 119119725

IUPAC2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CC1CCCOC1)NCCc1cccs1
InChIInChI=1S/C13H21N3OS/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)
InChIKeyBNZMRTZONVGPPG-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.62
Rot. Bonds5

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

2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 119119725) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID119119725
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CC1CCCOC1)NCCc1cccs1
InChIInChI=1S/C13H21N3OS/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)
InChIKeyBNZMRTZONVGPPG-UHFFFAOYSA-N
XLogP1.62
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.62
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'}

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Related Compounds

2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119119724
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
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-[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
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
2-(3-cyclopentyloxypropyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 111089993

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine (CID 119119725) is 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine is N/C(=N\CC1CCCOC1)NCCc1cccs1.
What is the InChIKey of 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is BNZMRTZONVGPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/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).
What are the key properties of 2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 267.40 g/mol, XLogP of 1.62, 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 is sourced from PubChem (CID 119119725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).