3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide

C10H12Br2N2O2S2 — CID 43120155

IUPAC3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H12Br2N2O2S2/c1-14(5-4-10(13)17)18(15,16)9-6-7(11)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H2,13,17)
InChIKeyPJCBGVAHTYDKSN-UHFFFAOYSA-N
MW416.16 g/mol
LogP2.51
Rot. Bonds5

About 3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide

3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide (PubChem CID 43120155) has the molecular formula C10H12Br2N2O2S2 and a molecular weight of 416.16 g/mol. Its IUPAC name is 3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide
PubChem CID43120155
Molecular FormulaC10H12Br2N2O2S2
Molecular Weight416.16 g/mol
Exact Mass413.87
IUPAC Name3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H12Br2N2O2S2/c1-14(5-4-10(13)17)18(15,16)9-6-7(11)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H2,13,17)
InChIKeyPJCBGVAHTYDKSN-UHFFFAOYSA-N
XLogP2.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.16
LogP ≤ 52.51
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

2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 63700203
N-(3-aminopropyl)-2,5-dibromo-N-methylbenzenesulfonamide
CID 113285756
2,5-dibromo-N-butyl-N-methylbenzenesulfonamide
CID 43845506
3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide
CID 43344046
3-[(2,4-dibromophenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 103644791
3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 113230949
3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
CID 116527549
2-[(2,5-dibromophenyl)sulfonyl-propylamino]-N'-hydroxyethanimidamide
CID 76927504
5-amino-2-bromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 65207033
3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid
CID 60990026
2-amino-4-bromo-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43258905
2,5-dibromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 30328697

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide?
The IUPAC name of 3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide (CID 43120155) is 3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide.
What is the SMILES notation for 3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide?
The canonical SMILES for 3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide is CN(CCC(N)=S)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide?
The InChIKey is PJCBGVAHTYDKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2N2O2S2/c1-14(5-4-10(13)17)18(15,16)9-6-7(11)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H2,13,17).
What are the key properties of 3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide?
3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide has a molecular weight of 416.16 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide is sourced from PubChem (CID 43120155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).