Back to Search
Molecule
Tetrahydropyrimidine-2-Thione
CAS: 2055-46-1 · C4H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2055-46-1
- Molecular Formula
- C4H8N2S
- Molecular Mass
- 116.19 g/mol
Identifiers
CAS Registry Number
2055-46-1
SMILES
SC1=NCCCN1
InChI Key
NVHNGVXBCWYLFA-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
Names and Synonyms
- Tetrahydropyrimidine-2-Thione Synonym
- 2(1H)-Pyrimidinethione, tetrahydro- Synonym
- Tetrahydro-2(1H)-pyrimidinethione Synonym
- Cyclic propylene thiourea Synonym
- N,N′-Trimethylenethiourea Synonym
- Thiourea, N,N′-1,3-propanediyl- Synonym
- Hexahydropyrimidine-2-thione Synonym
- 2-Mercaptotetrahydropyrimidine Synonym
- 1,4,5,6-Tetrahydro-2-pyrimidinethiol Synonym
- 3,4,5,6-Tetrahydro-2-pyrimidinethiol Synonym
- Tetrahydropyrimidine-2-thione Synonym
- 2-Mercapto-3,4,5,6-tetrahydropyrimidine Synonym
- 2-Mercapto-1,4,5,6-tetrahydropyrimidine Synonym
- Perhydropyrimidine-2-thione Synonym
- 3,4,5,6-Tetrahydro-2(1H)-pyrimidinethione Synonym
- 1,3-Diazinane-2-thione Synonym
- NSC 21316 Synonym
- 3,4,5,6-Tetrahydro-1H-pyrimidine-2-thione Synonym
- Trimethylenethiourea Synonym
- 3,4,5,6-Tetrahydro-2-mercaptopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.19 g/mol | CAS Common Chemistry |
| 116.18900000000001 g/mol | RDKit | |
| 116.189 g/mol | RDKit | |
| 116.182 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NCCCN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=NVHNGVXBCWYLFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-212 °C | CAS Common Chemistry |
| Name | Tetrahydropyrimidine-2-thione | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 0.2654999999999999 | RDKit |
| 0.2655 | RDKit | |
| Molar Refractivity | 33.90769999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 116.04081925599999 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
Convert
Quick conversion
MW = 116.19 g/mol. Edit any field — others recompute live.
