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Alpha-Naphthylthiourea
CAS: 86-88-4 | C11H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-88-4
Molecular Formula:
C11H10N2S
Molecular Mass:
202.28 g/mol
Names and Synonyms:
Alpha-Naphthylthiourea
Thiourea, N-1-naphthalenyl-
Urea, 1-(1-naphthyl)-2-thio-
Thiourea, 1-naphthalenyl-
N-1-Naphthalenylthiourea
Anturat
Bantu
ANTU
Chemical 109
Krysid
α-Naphthylthiocarbamide
α-Naphthylthiourea
1-Naphthylthiourea
1-(1-Naphthyl)-2-thiourea
N-1-Naphthylthiourea
Rattrack
U 5227
Kripid
Dirax
Alrato
Smeesana
Naphtox
1-(1-Naphthyl)thiourea
NSC 3287
Naphthalen-1-ylthiourea
1-(Naphthalen-1-yl)thiourea
Identifiers:
SMILES:
N=C(S)Nc1cccc2ccccc12
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)
Key Properties
Melting Point
198 °C
CAS Common Chemistry
Density
1.00 g/cm³
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 | 202.28 g/mol | CAS Common Chemistry |
| 202.28199999999998 g/mol | RDKit | |
| 202.05646932 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 64.28340000000001 | RDKit |
