N-[2-(3-bromophenyl)-2-hydroxyethyl]-N'-{2-[[5-(dimethylamino)methyl-4-methyl-2-thienyl]methylthio]ethyl}-2-nitro-1,1-ethenediamine

HCID 67897170

Notes Reactions

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Basic information

Standard SMILES: Cc1cc(CSCCNC(=C[N+](=O)[O-])NCC(O)c2cccc(Br)c2)sc1CN(C)C
InChIKey: OZNVFXDHAVILPP-UHFFFAOYSA-N
Molecular formula: C21H29BrN4O3S2
Average molar mass: 529.5 g/mol

Names & identifiers

Preferred name: N-[2-(3-bromophenyl)-2-hydroxyethyl]-N'-{2-[[5-(dimethylamino)methyl-4-methyl-2-thienyl]methylthio]ethyl}-2-nitro-1,1-ethenediamine
IUPAC: 1-(3-bromophenyl)-2-[[1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]ethanol

Names & synonyms

SCHEMBL9639278OZNVFXDHAVILPP-UHFFFAOYSA-NN-[2-(3-bromophenyl)-2-hydroxyethyl]-N'-{2-[[5-(dimethylamino)methyl-4-methyl-2-thienyl]methylthio]ethyl}-2-nitro-1,1-ethenediamine

Database identifiers

PubChem CID: 67897170

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 147 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 12
Heavy atoms: 31
Formal charge: 0
Complexity: 579

Related reactions

2 records

New reaction record

HRID 236255As productuspto-grants-1987_02

HRID 1650201As productuspto-grants-1990_05

Compound notes

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