2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide

C10H21N3O2S2 — CID 54991773

IUPAC2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide
SMILESCC(CN(C)S(=O)(=O)N1CCCCC1)C(N)=S
InChIInChI=1S/C10H21N3O2S2/c1-9(10(11)16)8-12(2)17(14,15)13-6-4-3-5-7-13/h9H,3-8H2,1-2H3,(H2,11,16)
InChIKeyFYUWEZWHCIVYOJ-UHFFFAOYSA-N
MW279.43 g/mol
LogP0.57
Rot. Bonds5

About 2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide

2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide (PubChem CID 54991773) has the molecular formula C10H21N3O2S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide
PubChem CID54991773
Molecular FormulaC10H21N3O2S2
Molecular Weight279.43 g/mol
Exact Mass279.11
IUPAC Name2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide
SMILESCC(CN(C)S(=O)(=O)N1CCCCC1)C(N)=S
InChIInChI=1S/C10H21N3O2S2/c1-9(10(11)16)8-12(2)17(14,15)13-6-4-3-5-7-13/h9H,3-8H2,1-2H3,(H2,11,16)
InChIKeyFYUWEZWHCIVYOJ-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 2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide?
The IUPAC name of 2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide (CID 54991773) is 2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide?
The canonical SMILES for 2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide is CC(CN(C)S(=O)(=O)N1CCCCC1)C(N)=S.
What is the InChIKey of 2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide?
The InChIKey is FYUWEZWHCIVYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S2/c1-9(10(11)16)8-12(2)17(14,15)13-6-4-3-5-7-13/h9H,3-8H2,1-2H3,(H2,11,16).
What are the key properties of 2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide?
2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]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 2-methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 54991773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).