3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide

C10H11BrCl2N2O2S2 — CID 43120112

IUPAC3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C10H11BrCl2N2O2S2/c1-15(3-2-9(14)18)19(16,17)10-7(12)4-6(11)5-8(10)13/h4-5H,2-3H2,1H3,(H2,14,18)
InChIKeyJHXNRJYGCOYBLN-UHFFFAOYSA-N
MW406.15 g/mol
LogP3.05
Rot. Bonds5

About 3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide

3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide (PubChem CID 43120112) has the molecular formula C10H11BrCl2N2O2S2 and a molecular weight of 406.15 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide
PubChem CID43120112
Molecular FormulaC10H11BrCl2N2O2S2
Molecular Weight406.15 g/mol
Exact Mass403.88
IUPAC Name3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C10H11BrCl2N2O2S2/c1-15(3-2-9(14)18)19(16,17)10-7(12)4-6(11)5-8(10)13/h4-5H,2-3H2,1H3,(H2,14,18)
InChIKeyJHXNRJYGCOYBLN-UHFFFAOYSA-N
XLogP3.05
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.15
LogP ≤ 53.05
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

4-bromo-2-chloro-N-ethylbenzene-1-sulfonamide
CID 43212846
4-bromo-2,6-dichloro-N-[2-(cyclopropylsulfamoyl)ethyl]benzenesulfonamide
CID 34116593
4-bromo-2,6-dichloro-N-methyl-N-[(2S)-3-methylbutan-2-yl]benzenesulfonamide
CID 93302282
4-bromo-2,6-dichloro-N-ethylbenzene-1-sulfonamide
CID 2448035
4-bromo-2,6-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60643619
4-bromo-2,6-dichloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61216962
4-bromo-2,6-dichloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384513
4-bromo-2,6-dichloro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63227828
4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 79040421
4-bromo-2,6-dichloro-N-(2,2-difluoroethyl)benzenesulfonamide
CID 79090453
4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854799
4-bromo-2,6-dichloro-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide
CID 112826107

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide?
The IUPAC name of 3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide (CID 43120112) is 3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide.
What is the SMILES notation for 3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide?
The canonical SMILES for 3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide is CN(CCC(N)=S)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide?
The InChIKey is JHXNRJYGCOYBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrCl2N2O2S2/c1-15(3-2-9(14)18)19(16,17)10-7(12)4-6(11)5-8(10)13/h4-5H,2-3H2,1H3,(H2,14,18).
What are the key properties of 3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide?
3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide has a molecular weight of 406.15 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]propanethioamide is sourced from PubChem (CID 43120112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).