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Molecule
N-(1-Methylethyl)Thiourea
CAS: 1719-76-2 · C4H10N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1719-76-2
- Molecular Formula
- C4H10N2S
- Molecular Mass
- 118.21 g/mol
Identifiers
CAS Registry Number
1719-76-2
SMILES
CC(C)NC(=N)S
InChI Key
POXAIQSXNOEQGM-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2S/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7)
Names and Synonyms
- N-(1-Methylethyl)Thiourea Synonym
- Thiourea, N-(1-methylethyl)- Synonym
- Urea, 1-isopropyl-2-thio- Synonym
- Thiourea, (1-methylethyl)- Synonym
- N-(1-Methylethyl)thiourea Synonym
- Isopropylthiourea Synonym
- N-Isopropylthiourea Synonym
- 1-Isopropylthiourea Synonym
- 1-Iso-Propyl-2-thiourea Synonym
- (Propan-2-yl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.21 g/mol | CAS Common Chemistry |
| 118.205 g/mol | RDKit | |
| 118.198 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2S/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=POXAIQSXNOEQGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-170 °C @ Solvent: Water | CAS Common Chemistry |
| Name | N-(1-Methylethyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 0.8489699999999998 | RDKit |
| 0.849 | RDKit | |
| Molar Refractivity | 34.984399999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 118.05646931999999 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
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MW = 118.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10N2S.
