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Molecule
N-3-Pyridinylthiourea
CAS: 30162-37-9 · C6H7N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30162-37-9
- Molecular Formula
- C6H7N3S
- Molecular Mass
- 153.21 g/mol
Identifiers
CAS Registry Number
30162-37-9
SMILES
N=C(S)Nc1cccnc1
InChI Key
CFOJQUGXHMGMOT-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3S/c7-6(10)9-5-2-1-3-8-4-5/h1-4H,(H3,7,9,10)
Names and Synonyms
- N-3-Pyridinylthiourea Synonym
- Thiourea, N-3-pyridinyl- Synonym
- Thiourea, 3-pyridinyl- Synonym
- Urea, 1-(3-pyridyl)-2-thio- Synonym
- N-3-Pyridinylthiourea Synonym
- 3-Pyridylthiourea Synonym
- N-3-Pyridylthiourea Synonym
- 1-(3-Pyridyl)thiourea Synonym
- NSC 201721 Synonym
- (Pyridin-3-yl)thiourea Synonym
- N-Pyridin-3-ylthiourea Synonym
- 1-(Pyridin-3-yl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.21 g/mol | CAS Common Chemistry |
| 153.20999999999998 g/mol | RDKit | |
| 153.203 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3S/c7-6(10)9-5-2-1-3-8-4-5/h1-4H,(H3,7,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CFOJQUGXHMGMOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-167 °C | CAS Common Chemistry |
| Name | N-3-Pyridinylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.77 Ų | RDKit |
| LogP | 1.3580699999999999 | RDKit |
| 1.3581 | RDKit | |
| Molar Refractivity | 44.572400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.036068224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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20
0 ppm
| 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 = 153.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N3S.
