3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide

C10H21N3O2S2 — CID 43210887

IUPAC3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide
SMILESCC1CCCN(S(=O)(=O)N(C)CCC(N)=S)C1
InChIInChI=1S/C10H21N3O2S2/c1-9-4-3-6-13(8-9)17(14,15)12(2)7-5-10(11)16/h9H,3-8H2,1-2H3,(H2,11,16)
InChIKeyWXMRRTJLMLPLDQ-UHFFFAOYSA-N
MW279.43 g/mol
LogP0.57
Rot. Bonds5

About 3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide

3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide (PubChem CID 43210887) has the molecular formula C10H21N3O2S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide.

Molecular Properties

Compound Name3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide
PubChem CID43210887
Molecular FormulaC10H21N3O2S2
Molecular Weight279.43 g/mol
Exact Mass279.11
IUPAC Name3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide
SMILESCC1CCCN(S(=O)(=O)N(C)CCC(N)=S)C1
InChIInChI=1S/C10H21N3O2S2/c1-9-4-3-6-13(8-9)17(14,15)12(2)7-5-10(11)16/h9H,3-8H2,1-2H3,(H2,11,16)
InChIKeyWXMRRTJLMLPLDQ-UHFFFAOYSA-N
XLogP0.57
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 50.57
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-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
The IUPAC name of 3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide (CID 43210887) is 3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide.
What is the SMILES notation for 3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
The canonical SMILES for 3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide is CC1CCCN(S(=O)(=O)N(C)CCC(N)=S)C1.
What is the InChIKey of 3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
The InChIKey is WXMRRTJLMLPLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S2/c1-9-4-3-6-13(8-9)17(14,15)12(2)7-5-10(11)16/h9H,3-8H2,1-2H3,(H2,11,16).
What are the key properties of 3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide?
3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide has a molecular weight of 279.43 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide is sourced from PubChem (CID 43210887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).