3-[difluoromethylsulfonyl(methyl)amino]butanethioamide

C6H12F2N2O2S2 — CID 63223777

IUPAC3-[difluoromethylsulfonyl(methyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)C(F)F
InChIInChI=1S/C6H12F2N2O2S2/c1-4(3-5(9)13)10(2)14(11,12)6(7)8/h4,6H,3H2,1-2H3,(H2,9,13)
InChIKeyMETZWEQQLDDOKA-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.54
Rot. Bonds5

About 3-[difluoromethylsulfonyl(methyl)amino]butanethioamide

3-[difluoromethylsulfonyl(methyl)amino]butanethioamide (PubChem CID 63223777) has the molecular formula C6H12F2N2O2S2 and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-[difluoromethylsulfonyl(methyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[difluoromethylsulfonyl(methyl)amino]butanethioamide
PubChem CID63223777
Molecular FormulaC6H12F2N2O2S2
Molecular Weight246.30 g/mol
Exact Mass246.03
IUPAC Name3-[difluoromethylsulfonyl(methyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)C(F)F
InChIInChI=1S/C6H12F2N2O2S2/c1-4(3-5(9)13)10(2)14(11,12)6(7)8/h4,6H,3H2,1-2H3,(H2,9,13)
InChIKeyMETZWEQQLDDOKA-UHFFFAOYSA-N
XLogP0.54
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.54
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-[difluoromethylsulfonyl(methyl)amino]butanethioamide?
The IUPAC name of 3-[difluoromethylsulfonyl(methyl)amino]butanethioamide (CID 63223777) is 3-[difluoromethylsulfonyl(methyl)amino]butanethioamide.
What is the SMILES notation for 3-[difluoromethylsulfonyl(methyl)amino]butanethioamide?
The canonical SMILES for 3-[difluoromethylsulfonyl(methyl)amino]butanethioamide is CC(CC(N)=S)N(C)S(=O)(=O)C(F)F.
What is the InChIKey of 3-[difluoromethylsulfonyl(methyl)amino]butanethioamide?
The InChIKey is METZWEQQLDDOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2O2S2/c1-4(3-5(9)13)10(2)14(11,12)6(7)8/h4,6H,3H2,1-2H3,(H2,9,13).
What are the key properties of 3-[difluoromethylsulfonyl(methyl)amino]butanethioamide?
3-[difluoromethylsulfonyl(methyl)amino]butanethioamide has a molecular weight of 246.30 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoromethylsulfonyl(methyl)amino]butanethioamide is sourced from PubChem (CID 63223777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).