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N-4-Pyridinylthiourea
CAS: 164670-44-4 | C6H7N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
164670-44-4
Molecular Formula:
C6H7N3S
Molecular Mass:
153.21 g/mol
Names and Synonyms:
N-4-Pyridinylthiourea
Thiourea, N-4-pyridinyl-
Thiourea, 4-pyridinyl-
N-4-Pyridinylthiourea
1-(4-Pyridyl)thiourea
NSC 201960
4-Pyridylthiourea
Pyridin-4-ylthiourea
N-(4-Pyridyl)thiourea
Identifiers:
SMILES:
N=C(S)N=c1cc[nH]cc1
InChI:
InChI=1S/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10)
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 | 153.21 g/mol | CAS Common Chemistry |
| 153.036068224 g/mol | RDKit | |
| Canonical SMILES | S=C(N)NC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HLOFIQOOOSRNFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-4-Pyridinylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.0 Ų | RDKit |
| LogP | 0.7799699999999999 | RDKit |
| Molar Refractivity | 43.06840000000001 | RDKit |
