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

C15H25BrIN3OS — CID 111555124

IUPAC1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCC(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C15H24BrN3OS.HI/c1-4-20-10-9-18-15(17-3)19-11-12(2)21-14-7-5-13(16)6-8-14;/h5-8,12H,4,9-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyPITDTOKPOUKTRH-UHFFFAOYSA-N
MW502.26 g/mol
LogP3.75
Rot. Bonds8

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

1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111555124) has the molecular formula C15H25BrIN3OS and a molecular weight of 502.26 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111555124
Molecular FormulaC15H25BrIN3OS
Molecular Weight502.26 g/mol
Exact Mass500.99
IUPAC Name1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCC(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C15H24BrN3OS.HI/c1-4-20-10-9-18-15(17-3)19-11-12(2)21-14-7-5-13(16)6-8-14;/h5-8,12H,4,9-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyPITDTOKPOUKTRH-UHFFFAOYSA-N
XLogP3.75
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.26
LogP ≤ 53.75
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-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111555098
1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894661
1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 111112035
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111496127
1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111555136
1-(2-ethoxyethyl)-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 111895046
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111527756
1-[2-(3-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895518
1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111891019
1-(2-ethoxyethyl)-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111894597

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (CID 111555124) is 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is CCOCCN/C(=N\C)NCC(C)Sc1ccc(Br)cc1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is PITDTOKPOUKTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3OS.HI/c1-4-20-10-9-18-15(17-3)19-11-12(2)21-14-7-5-13(16)6-8-14;/h5-8,12H,4,9-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 502.26 g/mol, XLogP of 3.75, 8 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-ethoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111555124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).