1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

C17H30ClIN4OS — CID 111371768

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C17H29ClN4OS.HI/c1-19-17(20-9-4-11-22(2)12-13-23-3)21-10-14-24-16-7-5-15(18)6-8-16;/h5-8H,4,9-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyCPBCDIVXCYNTQR-UHFFFAOYSA-N
MW500.88 g/mol
LogP3.18
Rot. Bonds11

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111371768) has the molecular formula C17H30ClIN4OS and a molecular weight of 500.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID111371768
Molecular FormulaC17H30ClIN4OS
Molecular Weight500.88 g/mol
Exact Mass500.09
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C17H29ClN4OS.HI/c1-19-17(20-9-4-11-22(2)12-13-23-3)21-10-14-24-16-7-5-15(18)6-8-16;/h5-8H,4,9-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyCPBCDIVXCYNTQR-UHFFFAOYSA-N
XLogP3.18
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.88
LogP ≤ 53.18
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'}

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Related Compounds

methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111371922
1-[2-(4-chlorophenoxy)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652693
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111371923
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2,3-dimethylguanidine;hydroiodide
CID 110927292
1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111567483
1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111266946
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170160
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974894
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410001
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691909
1-[3-(N-ethylanilino)propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111389852
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111131985

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111371768) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C)CCOC)NCCSc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is CPBCDIVXCYNTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4OS.HI/c1-19-17(20-9-4-11-22(2)12-13-23-3)21-10-14-24-16-7-5-15(18)6-8-16;/h5-8H,4,9-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 500.88 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111371768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).