2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide

C11H15FN2O2S2 — CID 61125035

IUPAC2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1C)C(N)=S
InChIInChI=1S/C11H15FN2O2S2/c1-3-9(11(13)17)14-18(15,16)10-5-4-8(12)6-7(10)2/h4-6,9,14H,3H2,1-2H3,(H2,13,17)
InChIKeyIUMIPRMKLUZDRS-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.48
Rot. Bonds5

About 2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide

2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide (PubChem CID 61125035) has the molecular formula C11H15FN2O2S2 and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
PubChem CID61125035
Molecular FormulaC11H15FN2O2S2
Molecular Weight290.39 g/mol
Exact Mass290.06
IUPAC Name2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1C)C(N)=S
InChIInChI=1S/C11H15FN2O2S2/c1-3-9(11(13)17)14-18(15,16)10-5-4-8(12)6-7(10)2/h4-6,9,14H,3H2,1-2H3,(H2,13,17)
InChIKeyIUMIPRMKLUZDRS-UHFFFAOYSA-N
XLogP1.48
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 62093527
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
CID 93084017
2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide
CID 61122446
(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934769
4-fluoro-2-methyl-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994107
2-[(4-bromo-2-chlorophenyl)sulfonylamino]butanethioamide
CID 61122645
2-[(4-fluorophenyl)sulfonylamino]pentanethioamide
CID 61122063
N-(1-amino-4,4-dimethylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 106357466
4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997583
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61141616
N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide
CID 61122459
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
CID 79988717

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide (CID 61125035) is 2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide is CCC(NS(=O)(=O)c1ccc(F)cc1C)C(N)=S.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide?
The InChIKey is IUMIPRMKLUZDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S2/c1-3-9(11(13)17)14-18(15,16)10-5-4-8(12)6-7(10)2/h4-6,9,14H,3H2,1-2H3,(H2,13,17).
What are the key properties of 2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide?
2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide has a molecular weight of 290.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide is sourced from PubChem (CID 61125035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).