1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

C15H22IN3O4S — CID 111844968

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H21N3O4S.HI/c1-16-15(18-8-12-4-5-23(19,20)9-12)17-7-11-2-3-13-14(6-11)22-10-21-13;/h2-3,6,12H,4-5,7-10H2,1H3,(H2,16,17,18);1H
InChIKeyKNHYIDTWZQAIIN-UHFFFAOYSA-N
MW467.33 g/mol
LogP1.13
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111844968) has the molecular formula C15H22IN3O4S and a molecular weight of 467.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111844968
Molecular FormulaC15H22IN3O4S
Molecular Weight467.33 g/mol
Exact Mass467.04
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H21N3O4S.HI/c1-16-15(18-8-12-4-5-23(19,20)9-12)17-7-11-2-3-13-14(6-11)22-10-21-13;/h2-3,6,12H,4-5,7-10H2,1H3,(H2,16,17,18);1H
InChIKeyKNHYIDTWZQAIIN-UHFFFAOYSA-N
XLogP1.13
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 51.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148888
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268366
N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111844344
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111573796
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580691
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126620
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
4-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844981

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111844968) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc2c(c1)OCO2)NCC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KNHYIDTWZQAIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S.HI/c1-16-15(18-8-12-4-5-23(19,20)9-12)17-7-11-2-3-13-14(6-11)22-10-21-13;/h2-3,6,12H,4-5,7-10H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 467.33 g/mol, XLogP of 1.13, 4 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-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111844968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).