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Molecule
N-Butylthiourea
CAS: 1516-32-1 · C5H12N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1516-32-1
- Molecular Formula
- C5H12N2S
- Molecular Mass
- 132.23 g/mol
Identifiers
CAS Registry Number
1516-32-1
SMILES
CCCCNC(=N)S
InChI Key
GMEGXJPUFRVCPX-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2S/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
Names and Synonyms
- N-Butylthiourea Synonym
- Thiourea, N-butyl- Synonym
- Urea, 1-butyl-2-thio- Synonym
- Thiourea, butyl- Synonym
- N-Butylthiourea Synonym
- Butylthiourea Synonym
- 1-Butyl-2-thiourea Synonym
- 1-Butylthiourea Synonym
- NSC 202953 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.23 g/mol | CAS Common Chemistry |
| 132.232 g/mol | RDKit | |
| 132.225 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2S/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=GMEGXJPUFRVCPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | N-Butylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 1.2406699999999997 | RDKit |
| 1.2407 | RDKit | |
| Molar Refractivity | 39.623400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 132.072119384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| 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 = 132.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12N2S.
