4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide

C11H23N3O3S2 — CID 55174109

IUPAC4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide
SMILESCCOCCS(=O)(=O)NC1(C(N)=S)CCN(C)CC1
InChIInChI=1S/C11H23N3O3S2/c1-3-17-8-9-19(15,16)13-11(10(12)18)4-6-14(2)7-5-11/h13H,3-9H2,1-2H3,(H2,12,18)
InChIKeyXUSLEXGOKNXOAK-UHFFFAOYSA-N
MW309.46 g/mol
LogP-0.31
Rot. Bonds7

About 4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide

4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide (PubChem CID 55174109) has the molecular formula C11H23N3O3S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide
PubChem CID55174109
Molecular FormulaC11H23N3O3S2
Molecular Weight309.46 g/mol
Exact Mass309.12
IUPAC Name4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide
SMILESCCOCCS(=O)(=O)NC1(C(N)=S)CCN(C)CC1
InChIInChI=1S/C11H23N3O3S2/c1-3-17-8-9-19(15,16)13-11(10(12)18)4-6-14(2)7-5-11/h13H,3-9H2,1-2H3,(H2,12,18)
InChIKeyXUSLEXGOKNXOAK-UHFFFAOYSA-N
XLogP-0.31
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
The IUPAC name of 4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide (CID 55174109) is 4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
The canonical SMILES for 4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide is CCOCCS(=O)(=O)NC1(C(N)=S)CCN(C)CC1.
What is the InChIKey of 4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
The InChIKey is XUSLEXGOKNXOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S2/c1-3-17-8-9-19(15,16)13-11(10(12)18)4-6-14(2)7-5-11/h13H,3-9H2,1-2H3,(H2,12,18).
What are the key properties of 4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide has a molecular weight of 309.46 g/mol, XLogP of -0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethylsulfonylamino)-1-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 55174109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).