3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide

C12H16BrFN2O2S2 — CID 116527549

IUPAC3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O2S2/c1-8(2)16(6-5-12(15)19)20(17,18)11-4-3-9(13)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H2,15,19)
InChIKeySOAUZWRJQFJLQZ-UHFFFAOYSA-N
MW383.31 g/mol
LogP2.66
Rot. Bonds6

About 3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide

3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide (PubChem CID 116527549) has the molecular formula C12H16BrFN2O2S2 and a molecular weight of 383.31 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
PubChem CID116527549
Molecular FormulaC12H16BrFN2O2S2
Molecular Weight383.31 g/mol
Exact Mass381.98
IUPAC Name3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O2S2/c1-8(2)16(6-5-12(15)19)20(17,18)11-4-3-9(13)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H2,15,19)
InChIKeySOAUZWRJQFJLQZ-UHFFFAOYSA-N
XLogP2.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.66
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-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
CID 105400146
3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide
CID 116527556
4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide
CID 97455770
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103190530
3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide
CID 79987516
4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 116528510
3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide
CID 116529743
4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 116527699
3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide
CID 43120155
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetamide
CID 103103881
3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911538
4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 116527769

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide (CID 116527549) is 3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide is CC(C)N(CCC(N)=S)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide?
The InChIKey is SOAUZWRJQFJLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S2/c1-8(2)16(6-5-12(15)19)20(17,18)11-4-3-9(13)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H2,15,19).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide?
3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide has a molecular weight of 383.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 116527549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).