1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine

C15H28N4O3S — CID 111142009

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESC/N=C(\NCCC(=O)N1CCCCC1C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H28N4O3S/c1-12-5-3-4-9-19(12)14(20)6-8-17-15(16-2)18-13-7-10-23(21,22)11-13/h12-13H,3-11H2,1-2H3,(H2,16,17,18)
InChIKeyJOFCKTXYRMQQBW-UHFFFAOYSA-N
MW344.48 g/mol
LogP0.13
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine (PubChem CID 111142009) has the molecular formula C15H28N4O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
PubChem CID111142009
Molecular FormulaC15H28N4O3S
Molecular Weight344.48 g/mol
Exact Mass344.19
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESC/N=C(\NCCC(=O)N1CCCCC1C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H28N4O3S/c1-12-5-3-4-9-19(12)14(20)6-8-17-15(16-2)18-13-7-10-23(21,22)11-13/h12-13H,3-11H2,1-2H3,(H2,16,17,18)
InChIKeyJOFCKTXYRMQQBW-UHFFFAOYSA-N
XLogP0.13
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopentyl-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110991497
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 109438339
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142706
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111141754
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111001860
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111924124
tert-butyl N-[3-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111140721
1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
methyl 6-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111141634
ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111143171
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine (CID 111142009) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine is C/N=C(\NCCC(=O)N1CCCCC1C)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The InChIKey is JOFCKTXYRMQQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3S/c1-12-5-3-4-9-19(12)14(20)6-8-17-15(16-2)18-13-7-10-23(21,22)11-13/h12-13H,3-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine has a molecular weight of 344.48 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine is sourced from PubChem (CID 111142009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).