4-(p-Methoxyphenyl)-3-buten-2-one thiosemicarbazone

Substructure search Find similar structures

Basic information

CAS: 91643-27-5
Standard SMILES: COc1ccc(/C=C/C(C)=N/NC(N)=S)cc1
InChIKey: LHHIWFIZRSMHOO-LDKZCNOQSA-N
Molecular formula: C12H15N3OS
Average molar mass: 249.33 g/mol
Monoisotopic mass: 249.09358328

Names & identifiers

Preferred name: 4-(p-Methoxyphenyl)-3-buten-2-one thiosemicarbazone
IUPAC: [(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]thiourea

Names & synonyms

NSC35969191643-27-54-(p-Methoxyphenyl)-3-buten-2-one thiosemicarbazoneDTXSID70430618LHHIWFIZRSMHOO-LDKZCNOQSA-NNSC-359691(2E,3E)-4-(4-Methoxyphenyl)-3-buten-2-one thiosemicarbazone #(2E)-2-[(3E)-4-(4-Methoxyphenyl)but-3-en-2-ylidene]hydrazine-1-carbothioamide

Database identifiers

CAS: 91643-27-5
PubChem CID: 9603450
DTXSID: DTXSID70430618
Nikkaji: J1.398.035G

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 91.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 307

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…