1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine

C15H23N3O3S — CID 111142081

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(OC)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O3S/c1-16-15(18-13-8-10-22(19,20)11-13)17-9-7-12-3-5-14(21-2)6-4-12/h3-6,13H,7-11H2,1-2H3,(H2,16,17,18)
InChIKeyVGRVVVGVHVSJGE-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.59
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine

1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111142081) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111142081
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(OC)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O3S/c1-16-15(18-13-8-10-22(19,20)11-13)17-9-7-12-3-5-14(21-2)6-4-12/h3-6,13H,7-11H2,1-2H3,(H2,16,17,18)
InChIKeyVGRVVVGVHVSJGE-UHFFFAOYSA-N
XLogP0.59
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.59
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

1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111142075
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853
1-(1,1-dioxothiolan-3-yl)-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine
CID 111143680
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353
N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111143216
2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111140525
1-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110991193
1-cyclopropyl-3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-2-methylguanidine
CID 109394192
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111835124
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142103
1-(1,1-dioxothiolan-3-yl)-3-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methylguanidine
CID 111761157
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine (CID 111142081) is 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccc(OC)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is VGRVVVGVHVSJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-16-15(18-13-8-10-22(19,20)11-13)17-9-7-12-3-5-14(21-2)6-4-12/h3-6,13H,7-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 325.43 g/mol, XLogP of 0.59, 5 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)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111142081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).