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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 Weight:
118.165 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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.165 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.03131719199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 5 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 85.75 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6659599999999996 | RDKit |
| molecular_mass | 118.16 g/mol | Legacy Database |
| cas-canonical-smile | S=C(N)NC(=N)N None | Legacy Database |
| cas-inchi | InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=OKGXJRGLYVRVNE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 170-172 °C (decomp) @ Solvent: Methanol None | Legacy Database |
| cas-name | Amidinothiourea None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.76250000000001 | RDKit |
