2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine

C13H20N4O3S — CID 111091424

IUPAC2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCN2CCCS2(=O)=O)cc1
InChIInChI=1S/C13H20N4O3S/c1-20-12-5-3-11(4-6-12)16-13(14)15-7-9-17-8-2-10-21(17,18)19/h3-6H,2,7-10H2,1H3,(H3,14,15,16)
InChIKeyVNURYEKXNHFSHS-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.46
Rot. Bonds5

About 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine

2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine (PubChem CID 111091424) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine
PubChem CID111091424
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCN2CCCS2(=O)=O)cc1
InChIInChI=1S/C13H20N4O3S/c1-20-12-5-3-11(4-6-12)16-13(14)15-7-9-17-8-2-10-21(17,18)19/h3-6H,2,7-10H2,1H3,(H3,14,15,16)
InChIKeyVNURYEKXNHFSHS-UHFFFAOYSA-N
XLogP0.46
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-ethylphenyl)guanidine
CID 111091466
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111057155
1-(4-methoxyphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111054626
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721585
tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate
CID 111070918
1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
CID 111030340
2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine
CID 111100364
2-(3-cyclopentylpropyl)-1-(4-methoxyphenyl)guanidine
CID 111062739
1-(4-methoxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethyl]guanidine
CID 119120889
N-[3-[[amino-(4-methoxyanilino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752383
1-(4-methoxyphenyl)-2-pent-3-enylguanidine
CID 111813726
2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111093452

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine (CID 111091424) is 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CCN2CCCS2(=O)=O)cc1.
What is the InChIKey of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine?
The InChIKey is VNURYEKXNHFSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-20-12-5-3-11(4-6-12)16-13(14)15-7-9-17-8-2-10-21(17,18)19/h3-6H,2,7-10H2,1H3,(H3,14,15,16).
What are the key properties of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine?
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine has a molecular weight of 312.39 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 111091424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).