Cinnamaldehyde thiosemicarbazone

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CAS Number

132200-89-6

MDL Number

MFCD00170595

Smiles

NC (=S) NN=CC=Cc1ccccc1

Chemical Information

2-(3-Phenylallylidene)hydrazinecarbothioamide

CAS Number	132200-89-6
PubChem CID	7245310
IUPAC Name	[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
Molecular Formula	C10H11N3S
Molecular Weight	205.28
XLogP	1.6
Topological Polar Surface Area	82.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	230

SMILES

C1=CC=C(C=C1)/C=C/C=N/NC(=S)N

InChI

InChI=1S/C10H11N3S/c11-10(14)13-12-8-4-7-9-5-2-1-3-6-9/h1-8H,(H3,11,13,14)/b7-4+,12-8+

InChIKey

SHUQFXIRXYXNOZ-HCFISPQYSA-N

Chemical Structure

2D Structure

CAS: 132200-89-6

CID: 7245310

Formula: C10H11N3S

MW: 205.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	205.28
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	205.06736854
Monoisotopic Mass	205.06736854
Topological Polar Surface Area	82.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	230
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP17096-01	Cinnamaldehyde
OR55404-01	Cinnamaldehyde
OR1044131	Acetone thiosemicarbazone
BUP09128-01	Isatin-ß-thiosemicarbazone
OR9517-01	Trans-Cinnamaldehyde
BUP19135	Trans-Cinnamaldehyde
OR1002880-01	4-aminobenzaldehyde thiosemicarbazone
OR1061344-01	4- (Diethylamino) cinnamaldehyde
OR928560-01	4-Methyl-cinnamaldehyde
PC107460	4- (Trifluoromethyl) cinnamaldehyde

Catalog	Name
FC169501	Cinnamaldehyde thiosemicarbazone
HY-W291131-01	Isatin-β-thiosemicarbazone
FC30856-01	Cinnamaldehyde
RG-E141328-01	(E) -Cinnamaldehyde; trans-Cinnamaldehyde