1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

C14H23BrIN3OS — CID 111555098

IUPAC1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCC(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C14H22BrN3OS.HI/c1-11(20-13-6-4-12(15)5-7-13)10-18-14(16-2)17-8-9-19-3;/h4-7,11H,8-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyQWQOFJMQXIHSIE-UHFFFAOYSA-N
MW488.23 g/mol
LogP3.36
Rot. Bonds7

About 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111555098) has the molecular formula C14H23BrIN3OS and a molecular weight of 488.23 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111555098
Molecular FormulaC14H23BrIN3OS
Molecular Weight488.23 g/mol
Exact Mass486.98
IUPAC Name1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCC(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C14H22BrN3OS.HI/c1-11(20-13-6-4-12(15)5-7-13)10-18-14(16-2)17-8-9-19-3;/h4-7,11H,8-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyQWQOFJMQXIHSIE-UHFFFAOYSA-N
XLogP3.36
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.23
LogP ≤ 53.36
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-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111555124
1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 111112035
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676655
1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111555136
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111527756
4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110942711
2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111496127
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
1-(2-cyclopropylethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986414
1-(2-methoxyethyl)-3-[2-(4-methoxyphenoxy)propyl]-2-methylguanidine
CID 111544681
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677339

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (CID 111555098) is 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCOC)NCC(C)Sc1ccc(Br)cc1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is QWQOFJMQXIHSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3OS.HI/c1-11(20-13-6-4-12(15)5-7-13)10-18-14(16-2)17-8-9-19-3;/h4-7,11H,8-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 488.23 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111555098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).