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Molecule
N,N'-Di-N-Butylthiourea
CAS: 109-46-6 · C9H20N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109-46-6
- Molecular Formula
- C9H20N2S
- Molecular Mass
- 188.34 g/mol
Identifiers
CAS Registry Number
109-46-6
SMILES
CCCCN=C(S)NCCCC
InChI Key
KFFQABQEJATQAT-UHFFFAOYSA-N
InChI
InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
Names and Synonyms
- N,N'-Di-N-Butylthiourea Synonym
- Thiourea, N,N′-dibutyl- Synonym
- Urea, 1,3-dibutyl-2-thio- Synonym
- N,N′-Dibutylthiourea Synonym
- 1,3-Dibutylthiourea Synonym
- Pennzone B Synonym
- 1,3-Dibutyl-2-thiourea Synonym
- Thiate U Synonym
- Sanceler BUR Synonym
- Accel BUR-F Synonym
- NSC 3735 Synonym
- NSC 4148 Synonym
- Stannine 5525 Synonym
- Nocceler BUR Synonym
- Accelerator DBTU Synonym
- DBTU Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.34 g/mol | CAS Common Chemistry |
| 188.33999999999995 g/mol | RDKit | |
| 188.333 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N,N%27-Di-n-butylthiourea | CAS Common Chemistry |
| Canonical SMILES | S=C(NCCCC)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KFFQABQEJATQAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | N,N′-Dibutylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 2.4620000000000006 | RDKit |
| 2.462 | RDKit | |
| Molar Refractivity | 59.106700000000046 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 |
| Boiling Point | 122-128 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| 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.
