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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
Names and Synonyms:
N-Butylhydrazinecarbothioamide
Hydrazinecarbothioamide, N-butyl-
Semicarbazide, 4-butyl-3-thio-
N-Butylhydrazinecarbothioamide
B 1133
4-Butyl-3-thiosemicarbazide
4-Butylthiosemicarbazide
N4-Butylthiosemicarbazide
1-Amino-3-butylthiourea
3-Amino-1-butylthiourea
Identifiers:
SMILES:
CCCCN=C(S)NN
InChI:
InChI=1S/C5H13N3S/c1-2-3-4-7-5(9)8-6/h2-4,6H2,1H3,(H2,7,8,9)
Key Properties
Melting Point
74-74.5 °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 | 147.25 g/mol | CAS Common Chemistry |
| 147.24699999999999 g/mol | RDKit | |
| 147.083018416 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 43.519100000000016 | RDKit |
