3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide

C11H24N2O2S2 — CID 55259569

IUPAC3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)CCC(C)C
InChIInChI=1S/C11H24N2O2S2/c1-5-13(8-10(4)11(12)16)17(14,15)7-6-9(2)3/h9-10H,5-8H2,1-4H3,(H2,12,16)
InChIKeyAFHSLZVEADUZJQ-UHFFFAOYSA-N
MW280.46 g/mol
LogP1.61
Rot. Bonds8

About 3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide

3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide (PubChem CID 55259569) has the molecular formula C11H24N2O2S2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide
PubChem CID55259569
Molecular FormulaC11H24N2O2S2
Molecular Weight280.46 g/mol
Exact Mass280.13
IUPAC Name3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)CCC(C)C
InChIInChI=1S/C11H24N2O2S2/c1-5-13(8-10(4)11(12)16)17(14,15)7-6-9(2)3/h9-10H,5-8H2,1-4H3,(H2,12,16)
InChIKeyAFHSLZVEADUZJQ-UHFFFAOYSA-N
XLogP1.61
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 51.61
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(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide (CID 55259569) is 3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)S(=O)(=O)CCC(C)C.
What is the InChIKey of 3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide?
The InChIKey is AFHSLZVEADUZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S2/c1-5-13(8-10(4)11(12)16)17(14,15)7-6-9(2)3/h9-10H,5-8H2,1-4H3,(H2,12,16).
What are the key properties of 3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide?
3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide has a molecular weight of 280.46 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide is sourced from PubChem (CID 55259569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).