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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 Weight:
116.18900000000001 g/mol
Names and Synonyms:
Tetrahydropyrimidine-2-Thione
2(1H)-Pyrimidinethione, tetrahydro-
Tetrahydro-2(1H)-pyrimidinethione
Cyclic propylene thiourea
N,N′-Trimethylenethiourea
Thiourea, N,N′-1,3-propanediyl-
Hexahydropyrimidine-2-thione
2-Mercaptotetrahydropyrimidine
1,4,5,6-Tetrahydro-2-pyrimidinethiol
3,4,5,6-Tetrahydro-2-pyrimidinethiol
Tetrahydropyrimidine-2-thione
2-Mercapto-3,4,5,6-tetrahydropyrimidine
2-Mercapto-1,4,5,6-tetrahydropyrimidine
Perhydropyrimidine-2-thione
3,4,5,6-Tetrahydro-2(1H)-pyrimidinethione
1,3-Diazinane-2-thione
NSC 21316
3,4,5,6-Tetrahydro-1H-pyrimidine-2-thione
Trimethylenethiourea
3,4,5,6-Tetrahydro-2-mercaptopyrimidine
Identifiers:
SMILES:
SC1=NCCCN1
InChI:
InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.18900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.04081925599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 24.39 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.2654999999999999 | RDKit |
| molecular_mass | 116.19 g/mol | Legacy Database |
| cas-canonical-smile | S=C1NCCCN1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=NVHNGVXBCWYLFA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 210-212 °C None | Legacy Database |
| cas-name | Tetrahydropyrimidine-2-thione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.90769999999999 | RDKit |
