2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide

C10H22N2O2S2 — CID 63857328

IUPAC2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide
SMILESCC(C)CCS(=O)(=O)N(C)CC(C)C(N)=S
InChIInChI=1S/C10H22N2O2S2/c1-8(2)5-6-16(13,14)12(4)7-9(3)10(11)15/h8-9H,5-7H2,1-4H3,(H2,11,15)
InChIKeyYMMQHNMOBRHQGN-UHFFFAOYSA-N
MW266.43 g/mol
LogP1.22
Rot. Bonds7

About 2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide

2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide (PubChem CID 63857328) has the molecular formula C10H22N2O2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide
PubChem CID63857328
Molecular FormulaC10H22N2O2S2
Molecular Weight266.43 g/mol
Exact Mass266.11
IUPAC Name2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide
SMILESCC(C)CCS(=O)(=O)N(C)CC(C)C(N)=S
InChIInChI=1S/C10H22N2O2S2/c1-8(2)5-6-16(13,14)12(4)7-9(3)10(11)15/h8-9H,5-7H2,1-4H3,(H2,11,15)
InChIKeyYMMQHNMOBRHQGN-UHFFFAOYSA-N
XLogP1.22
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 51.22
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(3-methylbutylsulfonyl)amino]propanethioamide?
The IUPAC name of 2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide (CID 63857328) is 2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide?
The canonical SMILES for 2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide is CC(C)CCS(=O)(=O)N(C)CC(C)C(N)=S.
What is the InChIKey of 2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide?
The InChIKey is YMMQHNMOBRHQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S2/c1-8(2)5-6-16(13,14)12(4)7-9(3)10(11)15/h8-9H,5-7H2,1-4H3,(H2,11,15).
What are the key properties of 2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide?
2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide has a molecular weight of 266.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(3-methylbutylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 63857328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).