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Molecule
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
Identifiers
CAS Registry Number
538-28-3
SMILES
Cl.N=C(N)SCc1ccccc1
InChI Key
WJAASTDRAAMYNK-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
Names and Synonyms
- Benzylisothiourea Hydrochloride Synonym
- Carbamimidothioic acid, phenylmethyl ester, hydrochloride (1:1) Synonym
- Pseudourea, 2-benzyl-2-thio-, monohydrochloride Synonym
- Carbamimidothioic acid, phenylmethyl ester, monohydrochloride Synonym
- Pseudourea, 2-benzyl-2-thio-, hydrochloride Synonym
- Benzylisothiourea hydrochloride Synonym
- Benzylisothiuronium chloride Synonym
- S-Benzylthiuronium chloride Synonym
- BTKh Synonym
- Benzylisothiouronium chloride Synonym
- S-Benzylthiouronium chloride Synonym
- S-Benzylisothiuronium chloride Synonym
- S-Benzylisothiourea hydrochloride Synonym
- S-Benzylthiopseudourea hydrochloride Synonym
- S-Benzylthioformamidine hydrochloride Synonym
- S-Benzylthiourea hydrochloride Synonym
- S-Benzylisothiouronium hydrochloride Synonym
- S-Benzylisothiouronium chloride Synonym
- U 19451A Synonym
- 2-Benzyl-2-thiopseudourea hydrochloride Synonym
- Benzituron Synonym
- Benzyl carbamimidothioate hydrochloride Synonym
- (Benzylsulfanyl)methanimidamide hydrochloride Synonym
- (Benzylsulfanyl)(imino)methanaminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.71 g/mol | CAS Common Chemistry |
| 202.71000000000006 g/mol | RDKit | |
| 202.7 g/mol | chempirical lib | |
| 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 |
| 49.87 Ų | RDKit | |
| LogP | 2.2350700000000003 | RDKit |
| 2.2351 | RDKit | |
| 2.45 | chempirical lib | |
| Molar Refractivity | 56.89910000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 202.033147032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 202.71 g/mol. Edit any field — others recompute live.
