1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine

C19H25N3O3S — CID 119142032

IUPAC1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
SMILESCN(Cc1cc2ccccc2o1)/C(=N\CC1CCS(=O)(=O)C1)NC1CC1
InChIInChI=1S/C19H25N3O3S/c1-22(12-17-10-15-4-2-3-5-18(15)25-17)19(21-16-6-7-16)20-11-14-8-9-26(23,24)13-14/h2-5,10,14,16H,6-9,11-13H2,1H3,(H,20,21)
InChIKeyZEWFYMLDIPWCDS-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.41
Rot. Bonds5

About 1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine

1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine (PubChem CID 119142032) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
PubChem CID119142032
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
SMILESCN(Cc1cc2ccccc2o1)/C(=N\CC1CCS(=O)(=O)C1)NC1CC1
InChIInChI=1S/C19H25N3O3S/c1-22(12-17-10-15-4-2-3-5-18(15)25-17)19(21-16-6-7-16)20-11-14-8-9-26(23,24)13-14/h2-5,10,14,16H,6-9,11-13H2,1H3,(H,20,21)
InChIKeyZEWFYMLDIPWCDS-UHFFFAOYSA-N
XLogP2.41
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine with MolForge

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Related Compounds

1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
CID 119139295
1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea
CID 97257545
1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
CID 119153693
2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140537
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine
CID 119139947
3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95277850
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine
CID 111305723
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021412
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867249
1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158209
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9369701
1-[(5-chlorothiophen-2-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 119132909

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine (CID 119142032) is 1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine is CN(Cc1cc2ccccc2o1)/C(=N\CC1CCS(=O)(=O)C1)NC1CC1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine?
The InChIKey is ZEWFYMLDIPWCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-22(12-17-10-15-4-2-3-5-18(15)25-17)19(21-16-6-7-16)20-11-14-8-9-26(23,24)13-14/h2-5,10,14,16H,6-9,11-13H2,1H3,(H,20,21).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine?
1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine has a molecular weight of 375.49 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine is sourced from PubChem (CID 119142032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).