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Molecule
Amidinothiourea
CAS: 2114-02-5 · C2H6N4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2114-02-5
- Molecular Formula
- C2H6N4S
- Molecular Mass
- 118.16 g/mol
Identifiers
CAS Registry Number
2114-02-5
SMILES
N=C(N)NC(=N)S
InChI Key
OKGXJRGLYVRVNE-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
Names and Synonyms
- Amidinothiourea Synonym
- Thiourea, N-(aminoiminomethyl)- Synonym
- Urea, 1-amidino-2-thio- Synonym
- Thiourea, (aminoiminomethyl)- Synonym
- N-(Aminoiminomethyl)thiourea Synonym
- Guanylthiourea Synonym
- Gutimine Synonym
- Thiodicyanodiamidine Synonym
- 1-Amidino-2-thiourea Synonym
- 1-Amidinothiourea Synonym
- Guthimin Synonym
- ASU Synonym
- N-Amidinothiourea Synonym
- Amidinothiourea Synonym
- N-(Diaminomethylene)thiourea Synonym
- Amino[[amino(imino)methyl]amino]thioxomethane Synonym
- 2-Imino-4-thiobiuret Synonym
- NSC 55743 Synonym
- (Diaminomethylidene)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.16 g/mol | CAS Common Chemistry |
| 118.165 g/mol | RDKit | |
| 118.158 g/mol | chempirical lib | |
| 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 |
| 87.35 Ų | chempirical lib | |
| LogP | -0.6659599999999996 | RDKit |
| -0.666 | RDKit | |
| Molar Refractivity | 31.76250000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 118.03131719199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 118.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H6N4S.
