2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine

C17H21N3OS — CID 119146863

IUPAC2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CC1CCOc2ccccc21)NCCc1cccs1
InChIInChI=1S/C17H21N3OS/c18-17(19-9-7-14-4-3-11-22-14)20-12-13-8-10-21-16-6-2-1-5-15(13)16/h1-6,11,13H,7-10,12H2,(H3,18,19,20)
InChIKeyVVUKAIIZABOSTN-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.76
Rot. Bonds5

About 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine

2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 119146863) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID119146863
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CC1CCOc2ccccc21)NCCc1cccs1
InChIInChI=1S/C17H21N3OS/c18-17(19-9-7-14-4-3-11-22-14)20-12-13-8-10-21-16-6-2-1-5-15(13)16/h1-6,11,13H,7-10,12H2,(H3,18,19,20)
InChIKeyVVUKAIIZABOSTN-UHFFFAOYSA-N
XLogP2.76
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.76
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-(thiolan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119161102
2-(oxan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119120012
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119119725
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119119724
2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide
CID 119146894
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-thiophen-2-ylacetamide
CID 110709252
N-(3,4-dihydro-2H-chromen-4-yl)-3-thiophen-2-ylpropanamide
CID 46524081
N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752382
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
2-(6-thiaspiro[2.5]octan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 122101594
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111096493

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine (CID 119146863) is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine is N/C(=N\CC1CCOc2ccccc21)NCCc1cccs1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is VVUKAIIZABOSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c18-17(19-9-7-14-4-3-11-22-14)20-12-13-8-10-21-16-6-2-1-5-15(13)16/h1-6,11,13H,7-10,12H2,(H3,18,19,20).
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine?
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 315.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 119146863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).