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N-3-Pyridinylthiourea
CAS: 30162-37-9 | C6H7N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30162-37-9
Molecular Formula:
C6H7N3S
Molecular Weight:
153.20999999999998 g/mol
Names and Synonyms:
N-3-Pyridinylthiourea
Thiourea, N-3-pyridinyl-
Thiourea, 3-pyridinyl-
Urea, 1-(3-pyridyl)-2-thio-
N-3-Pyridinylthiourea
3-Pyridylthiourea
N-3-Pyridylthiourea
1-(3-Pyridyl)thiourea
NSC 201721
(Pyridin-3-yl)thiourea
N-Pyridin-3-ylthiourea
1-(Pyridin-3-yl)thiourea
Identifiers:
SMILES:
N=C(S)Nc1cccnc1
InChI:
InChI=1S/C6H7N3S/c7-6(10)9-5-2-1-3-8-4-5/h1-4H,(H3,7,9,10)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.21 g/mol | Legacy Database |
| cas-canonical-smile | S=C(N)NC=1C=NC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C6H7N3S/c7-6(10)9-5-2-1-3-8-4-5/h1-4H,(H3,7,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=CFOJQUGXHMGMOT-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 165-167 °C | Legacy Database | |
| cas-name | N-3-Pyridinylthiourea | Legacy Database | |
| LogP | 1.3580699999999999 | RDKit | |
| Molecular | Molecular Weight | 153.20999999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.036068224 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 48.77 Ų | RDKit |
| Molar | Molar Refractivity | 44.572400000000016 | RDKit |
