2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine

C18H21N3S — CID 122096836

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine
SMILESN/C(=N\CC1CSc2ccccc21)NCCc1ccccc1
InChIInChI=1S/C18H21N3S/c19-18(20-11-10-14-6-2-1-3-7-14)21-12-15-13-22-17-9-5-4-8-16(15)17/h1-9,15H,10-13H2,(H3,19,20,21)
InChIKeyCDFXCZXTCXTTQL-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.02
Rot. Bonds5

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine (PubChem CID 122096836) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine
PubChem CID122096836
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine
SMILESN/C(=N\CC1CSc2ccccc21)NCCc1ccccc1
InChIInChI=1S/C18H21N3S/c19-18(20-11-10-14-6-2-1-3-7-14)21-12-15-13-22-17-9-5-4-8-16(15)17/h1-9,15H,10-13H2,(H3,19,20,21)
InChIKeyCDFXCZXTCXTTQL-UHFFFAOYSA-N
XLogP3.02
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 122096821
N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide
CID 122096810
1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine
CID 122096811
N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 122096825
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide
CID 110912152
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
2-(cyclobutylmethyl)-1-[3-(2-phenylethoxy)propyl]guanidine
CID 111074333
2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 79206157
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine
CID 111073415
1-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034753
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine (CID 122096836) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine is N/C(=N\CC1CSc2ccccc21)NCCc1ccccc1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine?
The InChIKey is CDFXCZXTCXTTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c19-18(20-11-10-14-6-2-1-3-7-14)21-12-15-13-22-17-9-5-4-8-16(15)17/h1-9,15H,10-13H2,(H3,19,20,21).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine?
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine has a molecular weight of 311.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine is sourced from PubChem (CID 122096836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).