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

C14H20ClN3O2S — CID 111371923

IUPACmethyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCCC(=O)OC
InChIInChI=1S/C14H20ClN3O2S/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)
InChIKeyJHADEVRHTROMDK-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.16
Rot. Bonds7

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

methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate (PubChem CID 111371923) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate
PubChem CID111371923
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Namemethyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCCC(=O)OC
InChIInChI=1S/C14H20ClN3O2S/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)
InChIKeyJHADEVRHTROMDK-UHFFFAOYSA-N
XLogP2.16
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.16
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'}

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Related Compounds

methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111371922
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258831
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 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111197789
methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate
CID 109464366
N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
CID 111775922
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111372269
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111371946

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate (CID 111371923) is methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate is C/N=C(/NCCSc1ccc(Cl)cc1)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The InChIKey is JHADEVRHTROMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/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).
What are the key properties of methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate?
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate has a molecular weight of 329.85 g/mol, XLogP of 2.16, 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 is sourced from PubChem (CID 111371923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).