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Molecule
N,N′-Bis(1,1-Dimethylethyl)Thiourea
CAS: 4041-95-6 · C9H20N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4041-95-6
- Molecular Formula
- C9H20N2S
- Molecular Mass
- 188.34 g/mol
Identifiers
CAS Registry Number
4041-95-6
SMILES
CC(C)(C)N=C(S)NC(C)(C)C
InChI Key
LTMHEXFMSAISLN-UHFFFAOYSA-N
InChI
InChI=1S/C9H20N2S/c1-8(2,3)10-7(12)11-9(4,5)6/h1-6H3,(H2,10,11,12)
Names and Synonyms
- N,N′-Bis(1,1-Dimethylethyl)Thiourea Systematic Name
- Thiourea, N,N′-bis(1,1-dimethylethyl)- Synonym
- Urea, 1,3-di-tert-butyl-2-thio- Synonym
- N,N′-Bis(1,1-dimethylethyl)thiourea Synonym
- N,N′-Di-tert-butylthiourea Synonym
- 1,3-Di-tert-butylthiourea Synonym
- 1,3-Di-tert-butyl-2-thiourea Synonym
- 1,3-Di-t-butylthiourea Synonym
- NSC 47496 Synonym
- 1,3-Ditert-butylthiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.34 g/mol | CAS Common Chemistry |
| 188.33999999999997 g/mol | RDKit | |
| 188.333 g/mol | chempirical lib | |
| Canonical SMILES | S=C(NC(C)(C)C)NC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H20N2S/c1-8(2,3)10-7(12)11-9(4,5)6/h1-6H3,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LTMHEXFMSAISLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-150 °C (decomp) | CAS Common Chemistry |
| Name | N,N′-Bis(1,1-dimethylethyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 2.4588 | RDKit |
| Molar Refractivity | 59.06270000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 188.13471964 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 188.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H20N2S.
