1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

C17H23N3O3S — CID 111603131

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1oc2ccccc2c1C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O3S/c1-12-14-5-3-4-6-15(14)23-16(12)10-20-17(18-2)19-9-13-7-8-24(21,22)11-13/h3-6,13H,7-11H2,1-2H3,(H2,18,19,20)
InChIKeyUYLBAUCBALXGSJ-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.84
Rot. Bonds4

About 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 111603131) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID111603131
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1oc2ccccc2c1C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O3S/c1-12-14-5-3-4-6-15(14)23-16(12)10-20-17(18-2)19-9-13-7-8-24(21,22)11-13/h3-6,13H,7-11H2,1-2H3,(H2,18,19,20)
InChIKeyUYLBAUCBALXGSJ-UHFFFAOYSA-N
XLogP1.84
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.84
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

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111603464
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374922
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602837
1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine
CID 60732674
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603302
4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111602497
1-(1,1-dioxothiolan-3-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111143227
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603857
N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603219
1-(3-ethoxypropyl)-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602719
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603142
N,N-dimethyl-4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111603319

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 111603131) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is C/N=C(/NCc1oc2ccccc2c1C)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is UYLBAUCBALXGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12-14-5-3-4-6-15(14)23-16(12)10-20-17(18-2)19-9-13-7-8-24(21,22)11-13/h3-6,13H,7-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 349.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 111603131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).