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Molecule
1-Phenyl-3-(2-Thiazolyl)-2-Thiourea
CAS: 14901-16-7 · C10H9N3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14901-16-7
- Molecular Formula
- C10H9N3S2
- Molecular Mass
- 235.34 g/mol
Identifiers
CAS Registry Number
14901-16-7
SMILES
SC(=Nc1ccccc1)Nc1nccs1
InChI Key
GCZZOZBWAZHCAN-UHFFFAOYSA-N
InChI
InChI=1S/C10H9N3S2/c14-9(13-10-11-6-7-15-10)12-8-4-2-1-3-5-8/h1-7H,(H2,11,12,13,14)
Names and Synonyms
- 1-Phenyl-3-(2-Thiazolyl)-2-Thiourea Systematic Name
- Thiourea, N-phenyl-N′-2-thiazolyl- Synonym
- Urea, 1-phenyl-3-(2-thiazolyl)-2-thio- Synonym
- N-Phenyl-N′-2-thiazolylthiourea Synonym
- 1-Phenyl-3-(2-thiazolyl)thiourea Synonym
- U 14624 Synonym
- 1-Phenyl-3-(2-thiazolyl)-2-thiourea Synonym
- NSC 139257 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.34 g/mol | CAS Common Chemistry |
| 235.33700000000002 g/mol | RDKit | |
| 235.337 g/mol | RDKit | |
| Canonical SMILES | S=C(NC1=NC=CS1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9N3S2/c14-9(13-10-11-6-7-15-10)12-8-4-2-1-3-5-8/h1-7H,(H2,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GCZZOZBWAZHCAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | 1-Phenyl-3-(2-thiazolyl)-2-thiourea | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.28 Ų | RDKit |
| LogP | 3.1725000000000003 | RDKit |
| 3.1725 | RDKit | |
| Molar Refractivity | 68.25970000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 235.023789288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 235.34 g/mol. Edit any field — others recompute live.
