1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C12H22IN3OS — CID 111046016

IUPAC1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1ccc(C)s1.I
InChIInChI=1S/C12H21N3OS.HI/c1-3-16-8-4-7-14-12(13)15-9-11-6-5-10(2)17-11;/h5-6H,3-4,7-9H2,1-2H3,(H3,13,14,15);1H
InChIKeyXBLQCWOPJINSEQ-UHFFFAOYSA-N
MW383.30 g/mol
LogP2.51
Rot. Bonds7

About 1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111046016) has the molecular formula C12H22IN3OS and a molecular weight of 383.30 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111046016
Molecular FormulaC12H22IN3OS
Molecular Weight383.30 g/mol
Exact Mass383.05
IUPAC Name1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1ccc(C)s1.I
InChIInChI=1S/C12H21N3OS.HI/c1-3-16-8-4-7-14-12(13)15-9-11-6-5-10(2)17-11;/h5-6H,3-4,7-9H2,1-2H3,(H3,13,14,15);1H
InChIKeyXBLQCWOPJINSEQ-UHFFFAOYSA-N
XLogP2.51
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
1-(3-ethoxypropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111070159
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025701
1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea
CID 113224031
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
2-[(5-methylthiophen-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111046021
1-(3-ethoxypropyl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077313
1-(3-ethoxypropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095723
2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide
CID 111066948
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 75364738
2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111031127
2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111079696

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111046016) is 1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCOCCCN/C(N)=N/Cc1ccc(C)s1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is XBLQCWOPJINSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS.HI/c1-3-16-8-4-7-14-12(13)15-9-11-6-5-10(2)17-11;/h5-6H,3-4,7-9H2,1-2H3,(H3,13,14,15);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 383.30 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111046016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).