1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine

C16H25N3O2S — CID 111792356

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(C)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H25N3O2S/c1-3-17-16(19-15-9-11-22(20,21)12-15)18-10-8-14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H2,17,18,19)
InChIKeyHTSUTIBQFDOHQS-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.28
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine (PubChem CID 111792356) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
PubChem CID111792356
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(C)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H25N3O2S/c1-3-17-16(19-15-9-11-22(20,21)12-15)18-10-8-14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H2,17,18,19)
InChIKeyHTSUTIBQFDOHQS-UHFFFAOYSA-N
XLogP1.28
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.28
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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111141149
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111140611
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111142134
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111142884
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401195
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780940
2-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827735
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111143344

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine (CID 111792356) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine is CCN/C(=N\CCc1ccc(C)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine?
The InChIKey is HTSUTIBQFDOHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-3-17-16(19-15-9-11-22(20,21)12-15)18-10-8-14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine has a molecular weight of 323.46 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111792356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).