3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide

C11H15FN2O2S2 — CID 62093527

IUPAC3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC(C)CC(N)=S
InChIInChI=1S/C11H15FN2O2S2/c1-7-5-9(12)3-4-10(7)18(15,16)14-8(2)6-11(13)17/h3-5,8,14H,6H2,1-2H3,(H2,13,17)
InChIKeyDEYTWDNWMFLYQA-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.48
Rot. Bonds5

About 3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide

3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide (PubChem CID 62093527) has the molecular formula C11H15FN2O2S2 and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
PubChem CID62093527
Molecular FormulaC11H15FN2O2S2
Molecular Weight290.39 g/mol
Exact Mass290.06
IUPAC Name3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC(C)CC(N)=S
InChIInChI=1S/C11H15FN2O2S2/c1-7-5-9(12)3-4-10(7)18(15,16)14-8(2)6-11(13)17/h3-5,8,14H,6H2,1-2H3,(H2,13,17)
InChIKeyDEYTWDNWMFLYQA-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

2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 61125035
4-fluoro-2-methyl-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994107
3-[(2,5-difluorophenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76934796
4-fluoro-2-methyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]benzenesulfonamide
CID 100692263
N-[(2R)-1-aminopropan-2-yl]-2,5-difluorobenzenesulfonamide
CID 104873280
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
CID 93084017
3-[(2,4-dimethylphenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76934654
4-[(4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81066027
N-(1-bromopropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 114294312
2-amino-5-fluoro-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 93398317
2,4-difluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 43502106
N-(1-amino-4,4-dimethylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 106357466

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide (CID 62093527) is 3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide is Cc1cc(F)ccc1S(=O)(=O)NC(C)CC(N)=S.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide?
The InChIKey is DEYTWDNWMFLYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S2/c1-7-5-9(12)3-4-10(7)18(15,16)14-8(2)6-11(13)17/h3-5,8,14H,6H2,1-2H3,(H2,13,17).
What are the key properties of 3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide?
3-[(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 3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide is sourced from PubChem (CID 62093527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).