2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide

C12H25N3O2S2 — CID 61125084

IUPAC2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide
SMILESCCC(CC)(NS(=O)(=O)N1CCCCC1C)C(N)=S
InChIInChI=1S/C12H25N3O2S2/c1-4-12(5-2,11(13)18)14-19(16,17)15-9-7-6-8-10(15)3/h10,14H,4-9H2,1-3H3,(H2,13,18)
InChIKeyCOLBHMICZBGJLJ-UHFFFAOYSA-N
MW307.49 g/mol
LogP1.54
Rot. Bonds6

About 2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide

2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide (PubChem CID 61125084) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide
PubChem CID61125084
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide
SMILESCCC(CC)(NS(=O)(=O)N1CCCCC1C)C(N)=S
InChIInChI=1S/C12H25N3O2S2/c1-4-12(5-2,11(13)18)14-19(16,17)15-9-7-6-8-10(15)3/h10,14H,4-9H2,1-3H3,(H2,13,18)
InChIKeyCOLBHMICZBGJLJ-UHFFFAOYSA-N
XLogP1.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide?
The IUPAC name of 2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide (CID 61125084) is 2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide.
What is the SMILES notation for 2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide?
The canonical SMILES for 2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide is CCC(CC)(NS(=O)(=O)N1CCCCC1C)C(N)=S.
What is the InChIKey of 2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide?
The InChIKey is COLBHMICZBGJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-4-12(5-2,11(13)18)14-19(16,17)15-9-7-6-8-10(15)3/h10,14H,4-9H2,1-3H3,(H2,13,18).
What are the key properties of 2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide?
2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide has a molecular weight of 307.49 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]butanethioamide is sourced from PubChem (CID 61125084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).