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Molecule
N-[4-(Dimethylamino)Phenyl]Thiourea
CAS: 22283-43-8 · C9H13N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22283-43-8
- Molecular Formula
- C9H13N3S
- Molecular Mass
- 195.29 g/mol
Identifiers
CAS Registry Number
22283-43-8
SMILES
CN(C)c1ccc(NC(=N)S)cc1
InChI Key
IETJMRDFWVXWMR-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N3S/c1-12(2)8-5-3-7(4-6-8)11-9(10)13/h3-6H,1-2H3,(H3,10,11,13)
Names and Synonyms
- N-[4-(Dimethylamino)Phenyl]Thiourea Common Name
- Thiourea, N-[4-(dimethylamino)phenyl]- Synonym
- Urea, 1-[p-(dimethylamino)phenyl]-2-thio- Synonym
- Thiourea, [4-(dimethylamino)phenyl]- Synonym
- N-[4-(Dimethylamino)phenyl]thiourea Synonym
- [4-(Dimethylamino)phenyl]thiourea Synonym
- 1-[4-(Dimethylamino)phenyl]-2-thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.29 g/mol | CAS Common Chemistry |
| 195.291 g/mol | RDKit | |
| 195.284 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3S/c1-12(2)8-5-3-7(4-6-8)11-9(10)13/h3-6H,1-2H3,(H3,10,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=IETJMRDFWVXWMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-[4-(Dimethylamino)phenyl]thiourea | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.120000000000005 Ų | RDKit |
| 39.12 Ų | RDKit | |
| LogP | 2.02907 | RDKit |
| 2.0291 | RDKit | |
| Molar Refractivity | 61.10440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 195.083018416 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.
External Resources
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MW = 195.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N3S.
