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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Related Compounds

3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide
CID 55174531
2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide
CID 104551999
3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61114511
3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide
CID 63223551
N-(1-aminopropan-2-yl)-3-bromo-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119982997
5-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 63289055
N-(3-amino-2-methylpropyl)-3,4-difluoro-N-methylbenzenesulfonamide
CID 54992099
2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide
CID 79185920
N-(2-amino-1-cyclopropylethyl)-3,4-difluoro-N-methylbenzenesulfonamide
CID 116652197
4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920014
N-(1-aminopropan-2-yl)-4-fluoro-N-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119982967
N-(1-aminopropan-2-yl)-3,4,5-trifluoro-N-methylbenzenesulfonamide
CID 119982906

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).