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Thiabendazole
CAS: 148-79-8 | C10H7N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
148-79-8
Molecular Formula:
C10H7N3S
Molecular Weight:
201.254 g/mol
Names and Synonyms:
Thiabendazole
Neo-Sintol AF 75
2-(1,3-Thiazol-4-yl)-1H-1,3-benzodiazole
2-(1,3-Thiazol-4-yl)benzimidazole
Biogard TBH
2-(4-Thiazoyl)benzimidazole
Metasol TK 50AD
4-(1H-Benzimidazol-2-yl)thiazole
Metasol TK 25
Irgaguard F 3000
TK 25AD
Metasol TK 25AD
2-(1,3-Thiazol-4-yl)-1H-benzimidazole
Marukacide M 101
NSC 90507
NSC 525040
Sanaizol TBZ-FL 25
Nemapan
Eprofil
Thiaben
Top Form Wormer
Polival
Lombristop
Bovizole
2-(4-Triazolyl)benzimidazole
Amolden HS
2-(4-Thiazolyl)-1H-benzoimidazole
2-(4′-Thiazoyl)benzimidazole
TBZ (fungicide)
Syntol M 100
Hokustar HP
Hokkustar HP
Mertect LSP
Pitrizet
Tecta
Tectab
Mertect 340F
Cropasal
Ormogal
Storite
G 491
5-(4-Thiazolyl)benzimidazole
Tecto B
Chemviron TK 100
MSD 18
Sanaizol 100
Sistesan
Thiabendole
Thibendole
Tibimix 20
Tecto 10P
Tecto 40F
TBZ 6
Tebuzate
Metasol TK 100
Tiabenda
Omnizole
Triasox
Minzolum
Tiabendazole
Tiabendazol
Thibenzole 200
Thibenzole
Mintesol
Tecto 60
Equizole
2-(4′-Thiazolyl)benzimidazole
Thibenzol
Tecto
Thiabendazol
TBZ
Mertect
Mertect 160
TBZ 60W
2-(4-Thiazolyl)benzimidazole
Thiabenzole
Thiabendazole
Mintezol
MK 360
2-(4-Thiazolyl)-1H-benzimidazole
Benzimidazole, 2-(4-thiazolyl)-
Drawipas
1H-Benzimidazole, 2-(4-thiazolyl)-
Identifiers:
SMILES:
c1ccc2[nH]c(-c3cscn3)nc2c1
InChI:
InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 201.25 g/mol | Legacy Database |
| cas-canonical-smile | N1=CSC=C1C2=NC3=CC=CC=C3N2 None | Legacy Database |
| cas-inchi | InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) None | Legacy Database |
| cas-inchi-key | InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 304-305 °C None | Legacy Database |
| cas-name | Thiabendazole None | Legacy Database |
| LogP | 2.6864 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 201.254 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 201.036068224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 41.57 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 57.20170000000001 | RDKit |
