1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

C13H26N4O4S3 — CID 111833155

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(=O)(=O)N1CCSCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H26N4O4S3/c1-2-14-13(16-12-3-9-23(18,19)11-12)15-4-10-24(20,21)17-5-7-22-8-6-17/h12H,2-11H2,1H3,(H2,14,15,16)
InChIKeyXHKOCEBMBGPTRZ-UHFFFAOYSA-N
MW398.58 g/mol
LogP-0.89
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (PubChem CID 111833155) has the molecular formula C13H26N4O4S3 and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
PubChem CID111833155
Molecular FormulaC13H26N4O4S3
Molecular Weight398.58 g/mol
Exact Mass398.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(=O)(=O)N1CCSCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H26N4O4S3/c1-2-14-13(16-12-3-9-23(18,19)11-12)15-4-10-24(20,21)17-5-7-22-8-6-17/h12H,2-11H2,1H3,(H2,14,15,16)
InChIKeyXHKOCEBMBGPTRZ-UHFFFAOYSA-N
XLogP-0.89
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2,3-diethylguanidine
CID 110913622
1-ethyl-3-propan-2-yl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833112
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111142743
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111140751
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
1-ethyl-3-prop-2-enyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 136926198
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111140445
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111141947
1-ethyl-3-(5-methylhexan-2-yl)-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833255
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111142673
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (CID 111833155) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is CCN/C(=N\CCS(=O)(=O)N1CCSCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is XHKOCEBMBGPTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O4S3/c1-2-14-13(16-12-3-9-23(18,19)11-12)15-4-10-24(20,21)17-5-7-22-8-6-17/h12H,2-11H2,1H3,(H2,14,15,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 398.58 g/mol, XLogP of -0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 111833155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).