2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide

C11H13Cl2FN2O2S2 — CID 103088140

IUPAC2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide
SMILESCCCN(CC(N)=S)S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C11H13Cl2FN2O2S2/c1-2-5-16(6-9(15)19)20(17,18)8-4-3-7(12)11(14)10(8)13/h3-4H,2,5-6H2,1H3,(H2,15,19)
InChIKeyDKUKMKKISXSKHC-UHFFFAOYSA-N
MW359.28 g/mol
LogP2.82
Rot. Bonds6

About 2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide

2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide (PubChem CID 103088140) has the molecular formula C11H13Cl2FN2O2S2 and a molecular weight of 359.28 g/mol. Its IUPAC name is 2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide
PubChem CID103088140
Molecular FormulaC11H13Cl2FN2O2S2
Molecular Weight359.28 g/mol
Exact Mass357.98
IUPAC Name2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide
SMILESCCCN(CC(N)=S)S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C11H13Cl2FN2O2S2/c1-2-5-16(6-9(15)19)20(17,18)8-4-3-7(12)11(14)10(8)13/h3-4H,2,5-6H2,1H3,(H2,15,19)
InChIKeyDKUKMKKISXSKHC-UHFFFAOYSA-N
XLogP2.82
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N,N-diethyl-3-fluorobenzenesulfonamide
CID 103087908
4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide
CID 103088149
N-(3-aminopropyl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide
CID 103089181
2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103088037
2,4-dichloro-N-(3-chloropropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 114230859
2,4-dichloro-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 91662378
2,4-dichloro-3-fluoro-N-methoxy-N-methylbenzenesulfonamide
CID 103087901
3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide
CID 54992834
2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 107343346
2-[cyclopropyl-(2,4-dichloro-3-fluorophenyl)sulfonylamino]acetic acid
CID 103087535
N-(2-bromopropyl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide
CID 103089670
2-[ethylsulfamoyl(propyl)amino]ethanethioamide
CID 114808251

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide?
The IUPAC name of 2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide (CID 103088140) is 2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide.
What is the SMILES notation for 2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide?
The canonical SMILES for 2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide is CCCN(CC(N)=S)S(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of 2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide?
The InChIKey is DKUKMKKISXSKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2FN2O2S2/c1-2-5-16(6-9(15)19)20(17,18)8-4-3-7(12)11(14)10(8)13/h3-4H,2,5-6H2,1H3,(H2,15,19).
What are the key properties of 2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide?
2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide has a molecular weight of 359.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide is sourced from PubChem (CID 103088140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).