2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine

C12H19N3S2 — CID 119161102

IUPAC2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CC1CCCS1)NCCc1cccs1
InChIInChI=1S/C12H19N3S2/c13-12(15-9-11-4-2-8-17-11)14-6-5-10-3-1-7-16-10/h1,3,7,11H,2,4-6,8-9H2,(H3,13,14,15)
InChIKeyMBIORSIMMVEBHW-UHFFFAOYSA-N
MW269.44 g/mol
LogP2.09
Rot. Bonds5

About 2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine

2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 119161102) has the molecular formula C12H19N3S2 and a molecular weight of 269.44 g/mol. Its IUPAC name is 2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID119161102
Molecular FormulaC12H19N3S2
Molecular Weight269.44 g/mol
Exact Mass269.10
IUPAC Name2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CC1CCCS1)NCCc1cccs1
InChIInChI=1S/C12H19N3S2/c13-12(15-9-11-4-2-8-17-11)14-6-5-10-3-1-7-16-10/h1,3,7,11H,2,4-6,8-9H2,(H3,13,14,15)
InChIKeyMBIORSIMMVEBHW-UHFFFAOYSA-N
XLogP2.09
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 52.09
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-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 122098466
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119119725
2-(oxan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119120012
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119119724
2-(6-thiaspiro[2.5]octan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 122101594
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119146863
1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084350
N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752382
2-(3-cyclopentyloxypropyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 111089993
2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111057350
2-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 111040264
1-(2-thiophen-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111822485

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine (CID 119161102) is 2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine is N/C(=N\CC1CCCS1)NCCc1cccs1.
What is the InChIKey of 2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is MBIORSIMMVEBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S2/c13-12(15-9-11-4-2-8-17-11)14-6-5-10-3-1-7-16-10/h1,3,7,11H,2,4-6,8-9H2,(H3,13,14,15).
What are the key properties of 2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 269.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 119161102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).