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Molecule
Alpha-Naphthylthiourea
CAS: 86-88-4 · C11H10N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-88-4
- Molecular Formula
- C11H10N2S
- Molecular Mass
- 202.28 g/mol
Identifiers
CAS Registry Number
86-88-4
SMILES
N=C(S)Nc1cccc2ccccc12
InChI Key
PIVQQUNOTICCSA-UHFFFAOYSA-N
InChI
InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14)
Names and Synonyms
- Alpha-Naphthylthiourea Common Name
- Thiourea, N-1-naphthalenyl- Synonym
- Urea, 1-(1-naphthyl)-2-thio- Synonym
- Thiourea, 1-naphthalenyl- Synonym
- N-1-Naphthalenylthiourea Synonym
- Anturat Synonym
- Bantu Synonym
- ANTU Synonym
- Chemical 109 Synonym
- Krysid Synonym
- α-Naphthylthiocarbamide Synonym
- α-Naphthylthiourea Synonym
- 1-Naphthylthiourea Synonym
- 1-(1-Naphthyl)-2-thiourea Synonym
- N-1-Naphthylthiourea Synonym
- Rattrack Synonym
- U 5227 Synonym
- Kripid Synonym
- Dirax Synonym
- Alrato Synonym
- Smeesana Synonym
- Naphtox Synonym
- 1-(1-Naphthyl)thiourea Synonym
- NSC 3287 Synonym
- Naphthalen-1-ylthiourea Synonym
- 1-(Naphthalen-1-yl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.28 g/mol | CAS Common Chemistry |
| 202.28199999999998 g/mol | RDKit | |
| 202.282 g/mol | RDKit | |
| 202.275 g/mol | chempirical lib | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alpha-Naphthylthiourea | CAS Common Chemistry |
| Canonical SMILES | S=C(N)NC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PIVQQUNOTICCSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | α-Naphthylthiourea | CAS Common Chemistry |
| alpha-Naphthylthiourea | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 3.116270000000001 | RDKit |
| 3.1163 | RDKit | |
| Molar Refractivity | 64.28340000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.05646932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 202.28 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
