2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide

C20H23BrN2OS — CID 45481190

IUPAC2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide
SMILESBr.CC(=O)CSC(/C=C/c1ccc(N(C)C)cc1)=N\c1ccccc1
InChIInChI=1S/C20H22N2OS.BrH/c1-16(23)15-24-20(21-18-7-5-4-6-8-18)14-11-17-9-12-19(13-10-17)22(2)3;/h4-14H,15H2,1-3H3;1H/b14-11+,21-20-;
InChIKeySIPMBHAFXHPRQY-RFDCZNHNSA-N
MW419.39 g/mol
LogP5.40
Rot. Bonds6

About 2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide

2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide (PubChem CID 45481190) has the molecular formula C20H23BrN2OS and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide.

Molecular Properties

Compound Name2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide
PubChem CID45481190
Molecular FormulaC20H23BrN2OS
Molecular Weight419.39 g/mol
Exact Mass418.07
IUPAC Name2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide
SMILESBr.CC(=O)CSC(/C=C/c1ccc(N(C)C)cc1)=N\c1ccccc1
InChIInChI=1S/C20H22N2OS.BrH/c1-16(23)15-24-20(21-18-7-5-4-6-8-18)14-11-17-9-12-19(13-10-17)22(2)3;/h4-14H,15H2,1-3H3;1H/b14-11+,21-20-;
InChIKeySIPMBHAFXHPRQY-RFDCZNHNSA-N
XLogP5.40
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.39
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide?
The IUPAC name of 2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide (CID 45481190) is 2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide.
What is the SMILES notation for 2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide?
The canonical SMILES for 2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide is Br.CC(=O)CSC(/C=C/c1ccc(N(C)C)cc1)=N\c1ccccc1.
What is the InChIKey of 2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide?
The InChIKey is SIPMBHAFXHPRQY-RFDCZNHNSA-N. The full InChI is InChI=1S/C20H22N2OS.BrH/c1-16(23)15-24-20(21-18-7-5-4-6-8-18)14-11-17-9-12-19(13-10-17)22(2)3;/h4-14H,15H2,1-3H3;1H/b14-11+,21-20-;.
What are the key properties of 2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide?
2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide has a molecular weight of 419.39 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide is sourced from PubChem (CID 45481190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).