2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide

C11H22N2O2S2 — CID 112746946

IUPAC2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide
SMILESCC(C)N(CC(N)=S)S(=O)(=O)CCC1CCC1
InChIInChI=1S/C11H22N2O2S2/c1-9(2)13(8-11(12)16)17(14,15)7-6-10-4-3-5-10/h9-10H,3-8H2,1-2H3,(H2,12,16)
InChIKeyDLHCVDOEASYCCS-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.50
Rot. Bonds7

About 2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide

2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide (PubChem CID 112746946) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide
PubChem CID112746946
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide
SMILESCC(C)N(CC(N)=S)S(=O)(=O)CCC1CCC1
InChIInChI=1S/C11H22N2O2S2/c1-9(2)13(8-11(12)16)17(14,15)7-6-10-4-3-5-10/h9-10H,3-8H2,1-2H3,(H2,12,16)
InChIKeyDLHCVDOEASYCCS-UHFFFAOYSA-N
XLogP1.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.50
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-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide?
The IUPAC name of 2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide (CID 112746946) is 2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide.
What is the SMILES notation for 2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide?
The canonical SMILES for 2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide is CC(C)N(CC(N)=S)S(=O)(=O)CCC1CCC1.
What is the InChIKey of 2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide?
The InChIKey is DLHCVDOEASYCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-9(2)13(8-11(12)16)17(14,15)7-6-10-4-3-5-10/h9-10H,3-8H2,1-2H3,(H2,12,16).
What are the key properties of 2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide?
2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide has a molecular weight of 278.44 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclobutylethylsulfonyl(propan-2-yl)amino]ethanethioamide is sourced from PubChem (CID 112746946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).