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

C16H25N3O2S — CID 111134387

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCc1ccccc1
InChIInChI=1S/C16H25N3O2S/c1-2-17-16(18-10-8-14-6-4-3-5-7-14)19-12-15-9-11-22(20,21)13-15/h3-7,15H,2,8-13H2,1H3,(H2,17,18,19)
InChIKeyGPUDTDBMEKWMDO-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.22
Rot. Bonds6

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

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine (PubChem CID 111134387) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
PubChem CID111134387
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCc1ccccc1
InChIInChI=1S/C16H25N3O2S/c1-2-17-16(18-10-8-14-6-4-3-5-7-14)19-12-15-9-11-22(20,21)13-15/h3-7,15H,2,8-13H2,1H3,(H2,17,18,19)
InChIKeyGPUDTDBMEKWMDO-UHFFFAOYSA-N
XLogP1.22
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(cyclopropylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134664
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354873
1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
CID 111246213
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
CID 111390118
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277360
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine
CID 111341507
2-(2-cyclopropylethyl)-1-ethyl-3-(2-phenylethyl)guanidine
CID 111604893
1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111240150
1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608625
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111248208
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine (CID 111134387) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine is CCN/C(=N\CC1CCS(=O)(=O)C1)NCCc1ccccc1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine?
The InChIKey is GPUDTDBMEKWMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-2-17-16(18-10-8-14-6-4-3-5-7-14)19-12-15-9-11-22(20,21)13-15/h3-7,15H,2,8-13H2,1H3,(H2,17,18,19).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine?
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine has a molecular weight of 323.46 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111134387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).