3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide

C11H14F2N2O2S2 — CID 63223597

IUPAC3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H14F2N2O2S2/c1-7(5-11(14)18)15(2)19(16,17)8-3-4-9(12)10(13)6-8/h3-4,6-7H,5H2,1-2H3,(H2,14,18)
InChIKeyRARHNAOVRNLERF-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.65
Rot. Bonds5

About 3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide

3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide (PubChem CID 63223597) has the molecular formula C11H14F2N2O2S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide
PubChem CID63223597
Molecular FormulaC11H14F2N2O2S2
Molecular Weight308.38 g/mol
Exact Mass308.05
IUPAC Name3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H14F2N2O2S2/c1-7(5-11(14)18)15(2)19(16,17)8-3-4-9(12)10(13)6-8/h3-4,6-7H,5H2,1-2H3,(H2,14,18)
InChIKeyRARHNAOVRNLERF-UHFFFAOYSA-N
XLogP1.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.65
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-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide?
The IUPAC name of 3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide (CID 63223597) is 3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide.
What is the SMILES notation for 3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide?
The canonical SMILES for 3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide is CC(CC(N)=S)N(C)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide?
The InChIKey is RARHNAOVRNLERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S2/c1-7(5-11(14)18)15(2)19(16,17)8-3-4-9(12)10(13)6-8/h3-4,6-7H,5H2,1-2H3,(H2,14,18).
What are the key properties of 3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide?
3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide has a molecular weight of 308.38 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide is sourced from PubChem (CID 63223597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).