1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide

C16H27BrIN3OS — CID 111612881

IUPAC1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCCCSc1ccccc1Br.I
InChIInChI=1S/C16H26BrN3OS.HI/c1-2-21-12-7-11-20-16(18)19-10-5-6-13-22-15-9-4-3-8-14(15)17;/h3-4,8-9H,2,5-7,10-13H2,1H3,(H3,18,19,20);1H
InChIKeyCPKLYZQMAZIGSB-UHFFFAOYSA-N
MW516.29 g/mol
LogP4.27
Rot. Bonds11

About 1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide

1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111612881) has the molecular formula C16H27BrIN3OS and a molecular weight of 516.29 g/mol. Its IUPAC name is 1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID111612881
Molecular FormulaC16H27BrIN3OS
Molecular Weight516.29 g/mol
Exact Mass515.01
IUPAC Name1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCCCSc1ccccc1Br.I
InChIInChI=1S/C16H26BrN3OS.HI/c1-2-21-12-7-11-20-16(18)19-10-5-6-13-22-15-9-4-3-8-14(15)17;/h3-4,8-9H,2,5-7,10-13H2,1H3,(H3,18,19,20);1H
InChIKeyCPKLYZQMAZIGSB-UHFFFAOYSA-N
XLogP4.27
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.29
LogP ≤ 54.27
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

2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111031127
2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111567497
2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111079696
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111071289
1-[2-(2-tert-butylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111807659
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
2-(3-ethoxypropyl)-1-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111036221
1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111024774
2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111035389
1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018541
2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
CID 111578540

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide (CID 111612881) is 1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCC/N=C(\N)NCCCCSc1ccccc1Br.I.
What is the InChIKey of 1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is CPKLYZQMAZIGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3OS.HI/c1-2-21-12-7-11-20-16(18)19-10-5-6-13-22-15-9-4-3-8-14(15)17;/h3-4,8-9H,2,5-7,10-13H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 516.29 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromophenyl)sulfanylbutyl]-2-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111612881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).