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N,N'-Di-N-Butylthiourea
CAS: 109-46-6 | C9H20N2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
109-46-6
Molecular Formula:
C9H20N2S
Molecular Mass:
188.34 g/mol
Names and Synonyms:
N,N'-Di-N-Butylthiourea
Thiourea, N,N′-dibutyl-
Urea, 1,3-dibutyl-2-thio-
N,N′-Dibutylthiourea
1,3-Dibutylthiourea
Pennzone B
1,3-Dibutyl-2-thiourea
Thiate U
Sanceler BUR
Accel BUR-F
NSC 3735
NSC 4148
Stannine 5525
Nocceler BUR
Accelerator DBTU
DBTU
Identifiers:
SMILES:
CCCCN=C(S)NCCCC
InChI:
InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
Key Properties
Boiling Point
122-128 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
64 °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 | 188.34 g/mol | CAS Common Chemistry |
| 188.33999999999995 g/mol | RDKit | |
| 188.13471964 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N,N%27-Di-n-butylthiourea | CAS Common Chemistry |
| Boiling Point | 122-128 °C @ Press: 14 Torr | 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 |
| N,N'-Di-n-butylthiourea | 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 |
| Molar Refractivity | 59.106700000000046 | RDKit |
