1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide

C18H22IN3S — CID 111033085

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCSc1ccccc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H21N3S.HI/c19-18(20-11-12-22-17-7-2-1-3-8-17)21-16-10-9-14-5-4-6-15(14)13-16;/h1-3,7-10,13H,4-6,11-12H2,(H3,19,20,21);1H
InChIKeyHBTSTYWXEHTTDK-UHFFFAOYSA-N
MW439.37 g/mol
LogP4.31
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111033085) has the molecular formula C18H22IN3S and a molecular weight of 439.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111033085
Molecular FormulaC18H22IN3S
Molecular Weight439.37 g/mol
Exact Mass439.06
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCSc1ccccc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H21N3S.HI/c19-18(20-11-12-22-17-7-2-1-3-8-17)21-16-10-9-14-5-4-6-15(14)13-16;/h1-3,7-10,13H,4-6,11-12H2,(H3,19,20,21);1H
InChIKeyHBTSTYWXEHTTDK-UHFFFAOYSA-N
XLogP4.31
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816505
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033104
2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 119147795
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042722
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-phenylethyl]guanidine
CID 111026228
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111076340
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033070
2-(2-cyclopropylethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111814632
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111801942

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111033085) is 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide is I.N/C(=N\CCSc1ccccc1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is HBTSTYWXEHTTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S.HI/c19-18(20-11-12-22-17-7-2-1-3-8-17)21-16-10-9-14-5-4-6-15(14)13-16;/h1-3,7-10,13H,4-6,11-12H2,(H3,19,20,21);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 439.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111033085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).