1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine

C15H24N4O3S — CID 111216389

IUPAC1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCCS1(=O)=O)NCc1ccccc1OC
InChIInChI=1S/C15H24N4O3S/c1-16-15(17-8-10-19-9-5-11-23(19,20)21)18-12-13-6-3-4-7-14(13)22-2/h3-4,6-7H,5,8-12H2,1-2H3,(H2,16,17,18)
InChIKeyYJPRWLLMEHAATJ-UHFFFAOYSA-N
MW340.45 g/mol
LogP0.40
Rot. Bonds6

About 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111216389) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111216389
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCCS1(=O)=O)NCc1ccccc1OC
InChIInChI=1S/C15H24N4O3S/c1-16-15(17-8-10-19-9-5-11-23(19,20)21)18-12-13-6-3-4-7-14(13)22-2/h3-4,6-7H,5,8-12H2,1-2H3,(H2,16,17,18)
InChIKeyYJPRWLLMEHAATJ-UHFFFAOYSA-N
XLogP0.40
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.40
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

1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111217273
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322569
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005488
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111215911
2-[2-(2-methoxyphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide
CID 82132117
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948806
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111880732
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 111846163
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111682974
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996202
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
CID 111564137

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (CID 111216389) is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCCN1CCCS1(=O)=O)NCc1ccccc1OC.
What is the InChIKey of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is YJPRWLLMEHAATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-16-15(17-8-10-19-9-5-11-23(19,20)21)18-12-13-6-3-4-7-14(13)22-2/h3-4,6-7H,5,8-12H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 340.45 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111216389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).