methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

C14H21ClIN3O2S — CID 111371922

IUPACmethyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCCC(=O)OC.I
InChIInChI=1S/C14H20ClN3O2S.HI/c1-16-14(17-8-7-13(19)20-2)18-9-10-21-12-5-3-11(15)4-6-12;/h3-6H,7-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyITNSKTKXHMEMIR-UHFFFAOYSA-N
MW457.77 g/mol
LogP2.78
Rot. Bonds7

About methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111371922) has the molecular formula C14H21ClIN3O2S and a molecular weight of 457.77 g/mol. Its IUPAC name is methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111371922
Molecular FormulaC14H21ClIN3O2S
Molecular Weight457.77 g/mol
Exact Mass457.01
IUPAC Namemethyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCCC(=O)OC.I
InChIInChI=1S/C14H20ClN3O2S.HI/c1-16-14(17-8-7-13(19)20-2)18-9-10-21-12-5-3-11(15)4-6-12;/h3-6H,7-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyITNSKTKXHMEMIR-UHFFFAOYSA-N
XLogP2.78
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.77
LogP ≤ 52.78
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
CID 111371923
propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111372404
4-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111371896
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111371768
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111197789
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258831
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111371946
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111831503
tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111786246
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 75424993

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (CID 111371922) is methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is C/N=C(/NCCSc1ccc(Cl)cc1)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is ITNSKTKXHMEMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S.HI/c1-16-14(17-8-7-13(19)20-2)18-9-10-21-12-5-3-11(15)4-6-12;/h3-6H,7-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 457.77 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111371922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).