Back to Search
Molecule
N,N′-Bis(1-Methylethyl)Thiourea
CAS: 2986-17-6 · C7H16N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2986-17-6
- Molecular Formula
- C7H16N2S
- Molecular Mass
- 160.29 g/mol
Identifiers
CAS Registry Number
2986-17-6
SMILES
CC(C)N=C(S)NC(C)C
InChI Key
KREOCUNMMFZOOS-UHFFFAOYSA-N
InChI
InChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)
Names and Synonyms
- N,N′-Bis(1-Methylethyl)Thiourea Synonym
- Thiourea, N,N′-bis(1-methylethyl)- Synonym
- Urea, 1,3-diisopropyl-2-thio- Synonym
- N,N′-Bis(1-methylethyl)thiourea Synonym
- N,N′-Diisopropylthiourea Synonym
- 1,3-Diisopropylthiourea Synonym
- Diisopropylthiourea Synonym
- 1,3-Diisopropyl-2-thiourea Synonym
- NSC 8694 Synonym
- 1,3-Di(propan-2-yl)thiourea Synonym
- 1,3-Bis(propan-2-yl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.29 g/mol | CAS Common Chemistry |
| 160.286 g/mol | RDKit | |
| 160.279 g/mol | chempirical lib | |
| Canonical SMILES | S=C(NC(C)C)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KREOCUNMMFZOOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | N,N′-Bis(1-methylethyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 1.6785999999999999 | RDKit |
| 1.6786 | RDKit | |
| Molar Refractivity | 49.82870000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 160.103419512 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 = 160.29 g/mol. Edit any field — others recompute live.
