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N,N′-Bis(1-Methylethyl)Thiourea
CAS: 2986-17-6 | C7H16N2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2986-17-6
Molecular Formula:
C7H16N2S
Molecular Mass:
160.29 g/mol
Names and Synonyms:
N,N′-Bis(1-Methylethyl)Thiourea
Thiourea, N,N′-bis(1-methylethyl)-
Urea, 1,3-diisopropyl-2-thio-
N,N′-Bis(1-methylethyl)thiourea
N,N′-Diisopropylthiourea
1,3-Diisopropylthiourea
Diisopropylthiourea
1,3-Diisopropyl-2-thiourea
NSC 8694
1,3-Di(propan-2-yl)thiourea
1,3-Bis(propan-2-yl)thiourea
Identifiers:
SMILES:
CC(C)N=C(S)NC(C)C
InChI:
InChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)
Key Properties
Melting Point
142 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.29 g/mol | CAS Common Chemistry |
| 160.286 g/mol | RDKit | |
| 160.103419512 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 49.82870000000003 | RDKit |
