1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide

C17H29BrIN3O2S — CID 111527756

IUPAC1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOCCOC)NCC(C)(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C17H28BrN3O2S.HI/c1-17(2,24-15-7-5-14(18)6-8-15)13-21-16(19-3)20-9-10-23-12-11-22-4;/h5-8H,9-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyCUJZKNHUDJIJFU-UHFFFAOYSA-N
MW546.31 g/mol
LogP3.77
Rot. Bonds10

About 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide

1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111527756) has the molecular formula C17H29BrIN3O2S and a molecular weight of 546.31 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111527756
Molecular FormulaC17H29BrIN3O2S
Molecular Weight546.31 g/mol
Exact Mass545.02
IUPAC Name1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOCCOC)NCC(C)(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C17H28BrN3O2S.HI/c1-17(2,24-15-7-5-14(18)6-8-15)13-21-16(19-3)20-9-10-23-12-11-22-4;/h5-8H,9-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyCUJZKNHUDJIJFU-UHFFFAOYSA-N
XLogP3.77
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.31
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[[[2-(4-bromophenyl)sulfanyl-2-methylpropyl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544622
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111465606
4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111527716
1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111555098
1-[2-(2-methoxyethoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939828
4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110942711
1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111608477
tert-butyl N-[2-[[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883818
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111494168
1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111555124
1-benzyl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110952649
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581303

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111527756) is 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOCCOC)NCC(C)(C)Sc1ccc(Br)cc1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is CUJZKNHUDJIJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O2S.HI/c1-17(2,24-15-7-5-14(18)6-8-15)13-21-16(19-3)20-9-10-23-12-11-22-4;/h5-8H,9-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 546.31 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111527756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).