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Benzylisothiourea Hydrochloride
CAS: 538-28-3 | C8H11ClN2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
538-28-3
Molecular Formula:
C8H11ClN2S
Molecular Mass:
202.71 g/mol
Names and Synonyms:
Benzylisothiourea Hydrochloride
Carbamimidothioic acid, phenylmethyl ester, hydrochloride (1:1)
Pseudourea, 2-benzyl-2-thio-, monohydrochloride
Carbamimidothioic acid, phenylmethyl ester, monohydrochloride
Pseudourea, 2-benzyl-2-thio-, hydrochloride
Benzylisothiourea hydrochloride
Benzylisothiuronium chloride
S-Benzylthiuronium chloride
BTKh
Benzylisothiouronium chloride
S-Benzylthiouronium chloride
S-Benzylisothiuronium chloride
S-Benzylisothiourea hydrochloride
S-Benzylthiopseudourea hydrochloride
S-Benzylthioformamidine hydrochloride
S-Benzylthiourea hydrochloride
S-Benzylisothiouronium hydrochloride
S-Benzylisothiouronium chloride
U 19451A
2-Benzyl-2-thiopseudourea hydrochloride
Benzituron
Benzyl carbamimidothioate hydrochloride
(Benzylsulfanyl)methanimidamide hydrochloride
(Benzylsulfanyl)(imino)methanaminium chloride
Identifiers:
SMILES:
Cl.N=C(N)SCc1ccccc1
InChI:
InChI=1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
Key Properties
Melting Point
173 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.71 g/mol | CAS Common Chemistry |
| 202.71000000000006 g/mol | RDKit | |
| 202.033147032 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C(SCC=1C=CC=CC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=WJAASTDRAAMYNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173 °C | CAS Common Chemistry |
| Name | Benzylisothiourea hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| LogP | 2.2350700000000003 | RDKit |
| Molar Refractivity | 56.89910000000002 | RDKit |
