3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide

C12H16ClFN2O2S2 — CID 105400146

IUPAC3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C12H16ClFN2O2S2/c1-8(2)16(6-5-12(15)19)20(17,18)11-7-9(14)3-4-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H2,15,19)
InChIKeyGLLGGXNDAGCMHV-UHFFFAOYSA-N
MW338.86 g/mol
LogP2.55
Rot. Bonds6

About 3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide

3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide (PubChem CID 105400146) has the molecular formula C12H16ClFN2O2S2 and a molecular weight of 338.86 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
PubChem CID105400146
Molecular FormulaC12H16ClFN2O2S2
Molecular Weight338.86 g/mol
Exact Mass338.03
IUPAC Name3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C12H16ClFN2O2S2/c1-8(2)16(6-5-12(15)19)20(17,18)11-7-9(14)3-4-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H2,15,19)
InChIKeyGLLGGXNDAGCMHV-UHFFFAOYSA-N
XLogP2.55
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 52.55
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-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
CID 116527549
3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911538
3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911520
3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide
CID 43344046
2-chloro-N,N-diethyl-5-fluorobenzenesulfonamide
CID 115610807
2,5-dichloro-N-(2-chloroethyl)-N-propan-2-ylbenzenesulfonamide
CID 55188022
2-[(2-chloro-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60827819
3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide
CID 79987516
2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide
CID 75483847
2-chloro-5-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483813
3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide
CID 54992834
3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide
CID 29009744

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide (CID 105400146) is 3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide is CC(C)N(CCC(N)=S)S(=O)(=O)c1cc(F)ccc1Cl.
What is the InChIKey of 3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide?
The InChIKey is GLLGGXNDAGCMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S2/c1-8(2)16(6-5-12(15)19)20(17,18)11-7-9(14)3-4-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H2,15,19).
What are the key properties of 3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide?
3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide has a molecular weight of 338.86 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 105400146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).