1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide

C19H32IN3OS — CID 109470153

IUPAC1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCC1)NCCS(=O)Cc1ccccc1.I
InChIInChI=1S/C19H31N3OS.HI/c1-3-19(11-8-12-19)16-22-18(20-4-2)21-13-14-24(23)15-17-9-6-5-7-10-17;/h5-7,9-10H,3-4,8,11-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyAVDCZWQZMLIQBD-UHFFFAOYSA-N
MW477.46 g/mol
LogP3.69
Rot. Bonds9

About 1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide

1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 109470153) has the molecular formula C19H32IN3OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID109470153
Molecular FormulaC19H32IN3OS
Molecular Weight477.46 g/mol
Exact Mass477.13
IUPAC Name1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCC1)NCCS(=O)Cc1ccccc1.I
InChIInChI=1S/C19H31N3OS.HI/c1-3-19(11-8-12-19)16-22-18(20-4-2)21-13-14-24(23)15-17-9-6-5-7-10-17;/h5-7,9-10H,3-4,8,11-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyAVDCZWQZMLIQBD-UHFFFAOYSA-N
XLogP3.69
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769210
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 109469775
N-[2-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 109468667
1-(2-benzylsulfinylethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111769122
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(2-hydroxyethyl)guanidine
CID 109469706
1-(2-benzylsulfinylethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111764718
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768546
1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
3-[2-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109469223
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109468630
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111768640
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3-fluoropropyl)guanidine;hydroiodide
CID 109470205

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide (CID 109470153) is 1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(CC)CCC1)NCCS(=O)Cc1ccccc1.I.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is AVDCZWQZMLIQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS.HI/c1-3-19(11-8-12-19)16-22-18(20-4-2)21-13-14-24(23)15-17-9-6-5-7-10-17;/h5-7,9-10H,3-4,8,11-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide?
1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 477.46 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109470153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).