1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine

C15H22N4O4S — CID 111846163

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCCS1(=O)=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N4O4S/c1-16-15(17-5-7-19-6-2-8-24(19,20)21)18-10-12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,2,5-8,10-11H2,1H3,(H2,16,17,18)
InChIKeyBNQAJVHIKBSQQR-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.12
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine (PubChem CID 111846163) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
PubChem CID111846163
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCCS1(=O)=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N4O4S/c1-16-15(17-5-7-19-6-2-8-24(19,20)21)18-10-12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,2,5-8,10-11H2,1H3,(H2,16,17,18)
InChIKeyBNQAJVHIKBSQQR-UHFFFAOYSA-N
XLogP0.12
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(1,3-benzodioxol-5-ylmethyl)-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687848
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111844202
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide
CID 82134263
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111845557
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111843478
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111226410
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111845689
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649625
methyl 7-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111843402

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine (CID 111846163) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine is C/N=C(\NCCN1CCCS1(=O)=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine?
The InChIKey is BNQAJVHIKBSQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-16-15(17-5-7-19-6-2-8-24(19,20)21)18-10-12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,2,5-8,10-11H2,1H3,(H2,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine has a molecular weight of 354.43 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111846163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).