2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine

C17H23N3O4S — CID 119148888

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESO=S1(=O)CCC(CN/C(=N\Cc2ccc3c(c2)OCO3)NC2CC2)C1
InChIInChI=1S/C17H23N3O4S/c21-25(22)6-5-13(10-25)9-19-17(20-14-2-3-14)18-8-12-1-4-15-16(7-12)24-11-23-15/h1,4,7,13-14H,2-3,5-6,8-11H2,(H2,18,19,20)
InChIKeyHWMTXKMCZVUMSR-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.05
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine (PubChem CID 119148888) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
PubChem CID119148888
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESO=S1(=O)CCC(CN/C(=N\Cc2ccc3c(c2)OCO3)NC2CC2)C1
InChIInChI=1S/C17H23N3O4S/c21-25(22)6-5-13(10-25)9-19-17(20-14-2-3-14)18-8-12-1-4-15-16(7-12)24-11-23-15/h1,4,7,13-14H,2-3,5-6,8-11H2,(H2,18,19,20)
InChIKeyHWMTXKMCZVUMSR-UHFFFAOYSA-N
XLogP1.05
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.05
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

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111844968
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988591
1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 119150873
2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148761
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598
1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 119139258
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364036
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
CID 110988216
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine;hydroiodide
CID 110988215
1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine
CID 134108635
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine (CID 119148888) is 2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine is O=S1(=O)CCC(CN/C(=N\Cc2ccc3c(c2)OCO3)NC2CC2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The InChIKey is HWMTXKMCZVUMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c21-25(22)6-5-13(10-25)9-19-17(20-14-2-3-14)18-8-12-1-4-15-16(7-12)24-11-23-15/h1,4,7,13-14H,2-3,5-6,8-11H2,(H2,18,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine has a molecular weight of 365.46 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 119148888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).