1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine

C13H28N4O4S2 — CID 111140445

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H28N4O4S2/c1-4-14-13(16-12-7-10-22(18,19)11-12)15-8-6-9-17(3)23(20,21)5-2/h12H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyKSLNNGOSHMUNMU-UHFFFAOYSA-N
MW368.53 g/mol
LogP-0.60
Rot. Bonds8

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine (PubChem CID 111140445) has the molecular formula C13H28N4O4S2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
PubChem CID111140445
Molecular FormulaC13H28N4O4S2
Molecular Weight368.53 g/mol
Exact Mass368.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H28N4O4S2/c1-4-14-13(16-12-7-10-22(18,19)11-12)15-8-6-9-17(3)23(20,21)5-2/h12H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyKSLNNGOSHMUNMU-UHFFFAOYSA-N
XLogP-0.60
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 110991769
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256328
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
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1,3-diethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 110915630
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111140751
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
methyl 5-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111143203
ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate
CID 111143404

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine (CID 111140445) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine is CCN/C(=N\CCCN(C)S(=O)(=O)CC)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine?
The InChIKey is KSLNNGOSHMUNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O4S2/c1-4-14-13(16-12-7-10-22(18,19)11-12)15-8-6-9-17(3)23(20,21)5-2/h12H,4-11H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine has a molecular weight of 368.53 g/mol, XLogP of -0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine is sourced from PubChem (CID 111140445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).