1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine

C18H28N4O2S — CID 119156918

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC1(N(C)C)CCSC1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H28N4O2S/c1-19-17(20-11-18(21(2)3)7-8-25-12-18)22(4)10-14-5-6-15-16(9-14)24-13-23-15/h5-6,9H,7-8,10-13H2,1-4H3,(H,19,20)
InChIKeyNPXJGZLMMJOBFK-UHFFFAOYSA-N
MW364.52 g/mol
LogP1.86
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine (PubChem CID 119156918) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine
PubChem CID119156918
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC1(N(C)C)CCSC1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H28N4O2S/c1-19-17(20-11-18(21(2)3)7-8-25-12-18)22(4)10-14-5-6-15-16(9-14)24-13-23-15/h5-6,9H,7-8,10-13H2,1-4H3,(H,19,20)
InChIKeyNPXJGZLMMJOBFK-UHFFFAOYSA-N
XLogP1.86
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.86
H-Bond Donors ≤ 51
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

2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119133242
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine
CID 119153524
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-hydroxyphenyl)ethyl]-1,2-dimethylguanidine
CID 119133214
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
CID 111517855
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111319903
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392693
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111367855
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111517857
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 75512763
1-[(3-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 119161294
3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111274576

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine (CID 119156918) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine is C/N=C(\NCC1(N(C)C)CCSC1)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is NPXJGZLMMJOBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-19-17(20-11-18(21(2)3)7-8-25-12-18)22(4)10-14-5-6-15-16(9-14)24-13-23-15/h5-6,9H,7-8,10-13H2,1-4H3,(H,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 364.52 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 119156918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).