1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine

C9H19N3O2S — CID 110913622

IUPAC1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
SMILESCC/N=C(\NCC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O2S/c1-3-10-9(11-4-2)12-8-5-6-15(13,14)7-8/h8H,3-7H2,1-2H3,(H2,10,11,12)
InChIKeyYKFHFAMHFAHOBJ-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.25
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine

1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine (PubChem CID 110913622) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
PubChem CID110913622
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
SMILESCC/N=C(\NCC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O2S/c1-3-10-9(11-4-2)12-8-5-6-15(13,14)7-8/h8H,3-7H2,1-2H3,(H2,10,11,12)
InChIKeyYKFHFAMHFAHOBJ-UHFFFAOYSA-N
XLogP-0.25
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.25
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-(3-methylbutyl)guanidine
CID 111143342
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111761102
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide
CID 111141509
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111141947
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111141508
2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141911
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111142358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111789831

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine (CID 110913622) is 1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine is CC/N=C(\NCC)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine?
The InChIKey is YKFHFAMHFAHOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-3-10-9(11-4-2)12-8-5-6-15(13,14)7-8/h8H,3-7H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine?
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine has a molecular weight of 233.34 g/mol, XLogP of -0.25, 3 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)-2,3-diethylguanidine is sourced from PubChem (CID 110913622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).