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4′-Formylacetanilide Thiosemicarbazone

CAS: 104-06-3 | C10H12N4OS

2D Structure

3D Structure

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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.

External Resources

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

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