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4′-Formylacetanilide Thiosemicarbazone
CAS: 104-06-3 | C10H12N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-06-3
Molecular Formula:
C10H12N4OS
Molecular Weight:
236.3 g/mol
Names and Synonyms:
4′-Formylacetanilide Thiosemicarbazone
NSC 3550
Mirizone Neustab
Thiocarbazyl
Thiotebicina
Tioatsetazon
Mivizon
Tibion
Tioacetazon
Tiocarone
Tibione
Tibicur
Thizone
Thiotebezin
Thiomicid
Thiocarbazil
Thibon
Tebezon
Tebethion
Tebemar
Siocarbazone
Parazone
4′-Formylacetanilide thiosemicarbazone
Domakol
Amithiozone
Ambathizon
Sdt 1041
Acetamide, N-[4-[[2-(aminothioxomethyl)hydrazinylidene]methyl]phenyl]-
Tubin
Neotibil
Thiosemicarbazone
Tubercazon
Tebecure
Tebalon
Tb I
Seroden
Ilbion
Diasan
Conteben
Benthiozone
p-Acetamidobenzaldehyde thiosemicarbazone
Acetanilide, 4′-formyl-, thiosemicarbazone
Acetanilide, 4′-formyl-, 4′-(thiosemicarbazone)
Diazane
SQ 2321
Thiotebesin
Thioacetazon
Thioparamizon
Tibizan
Amitiozon
4-Acetylaminobenzaldehyde thiosemicarbazone
Tibone
Panrone
Benzothiozon
Aktivan
p-Acetylaminobenzaldehyde thiosemicarbazone
4207RP
N-[4-[[2-(Aminothioxomethyl)hydrazinylidene]methyl]phenyl]acetamide
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-
Thiosemicarbazone (pharmaceutical)
Diazan
Tiacetazon
Tubigal
Tebesone I
Tiosecolo
Tiobicina
Tibon
Thioparamizone
Thionicid
Thioacetazone
Thibone
Thiacetone
Thiacetazone
Tebethione
Nuclon argentinian
Novakol
Neustab
Myvizone
Livazone
Berkazon
Berculon A
Benzothiozane
Antib
Tb I/698
Identifiers:
SMILES:
CC(O)=Nc1ccc(C=NNC(=N)S)cc1
InChI:
InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 236.3 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 236.073182004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 16 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 80.83000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.08257 | RDKit |
| molecular_mass | 236.30 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NC1=CC=C(C=NNC(=S)N)C=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16) None | Legacy Database |
| cas-inchi-key | InChIKey=SRVJKTDHMYAMHA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 225 °C (decomp) None | Legacy Database |
| cas-name | 4′-Formylacetanilide thiosemicarbazone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 69.28220000000002 | RDKit |
