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Amidinothiourea
CAS: 2114-02-5 | C2H6N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2114-02-5
Molecular Formula:
C2H6N4S
Molecular Mass:
118.16 g/mol
Names and Synonyms:
Amidinothiourea
Thiourea, N-(aminoiminomethyl)-
Urea, 1-amidino-2-thio-
Thiourea, (aminoiminomethyl)-
N-(Aminoiminomethyl)thiourea
Guanylthiourea
Gutimine
Thiodicyanodiamidine
1-Amidino-2-thiourea
1-Amidinothiourea
Guthimin
ASU
N-Amidinothiourea
Amidinothiourea
N-(Diaminomethylene)thiourea
Amino[[amino(imino)methyl]amino]thioxomethane
2-Imino-4-thiobiuret
NSC 55743
(Diaminomethylidene)thiourea
Identifiers:
SMILES:
N=C(N)NC(=N)S
InChI:
InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
Key Properties
Melting Point
170-172 °C (decomp) @ Solvent: Methanol
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 | 118.16 g/mol | CAS Common Chemistry |
| 118.165 g/mol | RDKit | |
| 118.03131719199999 g/mol | RDKit | |
| Canonical SMILES | S=C(N)NC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=OKGXJRGLYVRVNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-172 °C (decomp) @ Solvent: Methanol | CAS Common Chemistry |
| Name | Amidinothiourea | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 85.75 Ų | RDKit |
| LogP | -0.6659599999999996 | RDKit |
| Molar Refractivity | 31.76250000000001 | RDKit |
