3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide

C12H25N3O2S2 — CID 54987328

IUPAC3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C12H25N3O2S2/c1-4-14(9-11(3)12(13)18)19(16,17)15-7-5-10(2)6-8-15/h10-11H,4-9H2,1-3H3,(H2,13,18)
InChIKeyHBQHCFRJNBOOGU-UHFFFAOYSA-N
MW307.48 g/mol
LogP1.21
Rot. Bonds6

About 3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide

3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide (PubChem CID 54987328) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide
PubChem CID54987328
Molecular FormulaC12H25N3O2S2
Molecular Weight307.48 g/mol
Exact Mass307.14
IUPAC Name3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C12H25N3O2S2/c1-4-14(9-11(3)12(13)18)19(16,17)15-7-5-10(2)6-8-15/h10-11H,4-9H2,1-3H3,(H2,13,18)
InChIKeyHBQHCFRJNBOOGU-UHFFFAOYSA-N
XLogP1.21
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 51.21
H-Bond Donors ≤ 51
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 3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide (CID 54987328) is 3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of 3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide?
The InChIKey is HBQHCFRJNBOOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-4-14(9-11(3)12(13)18)19(16,17)15-7-5-10(2)6-8-15/h10-11H,4-9H2,1-3H3,(H2,13,18).
What are the key properties of 3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide?
3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide has a molecular weight of 307.48 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-methylpiperidin-1-yl)sulfonylamino]-2-methylpropanethioamide is sourced from PubChem (CID 54987328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).