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Molecule
N-Butylhydrazinecarbothioamide
CAS: 6610-31-7 · C5H13N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6610-31-7
- Molecular Formula
- C5H13N3S
- Molecular Mass
- 147.25 g/mol
Identifiers
CAS Registry Number
6610-31-7
SMILES
CCCCN=C(S)NN
InChI Key
KNGDMOLRXYKGAD-UHFFFAOYSA-N
InChI
InChI=1S/C5H13N3S/c1-2-3-4-7-5(9)8-6/h2-4,6H2,1H3,(H2,7,8,9)
Names and Synonyms
- N-Butylhydrazinecarbothioamide Synonym
- Hydrazinecarbothioamide, N-butyl- Synonym
- Semicarbazide, 4-butyl-3-thio- Synonym
- N-Butylhydrazinecarbothioamide Synonym
- B 1133 Synonym
- 4-Butyl-3-thiosemicarbazide Synonym
- 4-Butylthiosemicarbazide Synonym
- N4-Butylthiosemicarbazide Synonym
- 1-Amino-3-butylthiourea Synonym
- 3-Amino-1-butylthiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.25 g/mol | CAS Common Chemistry |
| 147.24699999999999 g/mol | RDKit | |
| 147.247 g/mol | RDKit | |
| 147.24 g/mol | chempirical lib | |
| Canonical SMILES | S=C(NN)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H13N3S/c1-2-3-4-7-5(9)8-6/h2-4,6H2,1H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KNGDMOLRXYKGAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-74.5 °C | CAS Common Chemistry |
| Name | N-Butylhydrazinecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.41 Ų | RDKit |
| LogP | 0.5356000000000001 | RDKit |
| 0.5356 | RDKit | |
| Molar Refractivity | 43.519100000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 147.083018416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 147.25 g/mol. Edit any field — others recompute live.
