3D Mol Similar

(hydroxymethyl)thiourea

: Iupac Name：hydroxymethylthiourea; CAS No.: 1000-83-5; Molecular Weight：106.143; Modify Date.: 2023-02-26 20:44

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1. Names and Identifiers

: 1.1 Name; (hydroxymethyl)thiourea; 1.2 Synonyms; (hydroxymethyl)thiourea 1-(Hydroxymethyl)thiourea 213-675-3 Hydroxymethylthiourea Methylolthiourea N-(Hydroxymethyl)thiourea Thiourea, (hydroxymethyl)- Thiourea, N-(hydroxymethyl)- Urea, 1-(hydroxymethyl)-2-thio-; View all

1.3 CAS No.: 1000-83-5

1.4 CID: 3033999

1.5 EINECS(EC#): 213-675-3

1.6 Molecular Formula: C2H6N2OS (isomer)

1.7 Inchi: InChI=1S/C2H6N2OS/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)

1.8 InChIkey: CALBDOUFMLLGQH-UHFFFAOYSA-N

1.9 Canonical Smiles: C(NC(=S)N)O

1.10 Isomers Smiles: C(NC(=S)N)O

2. Properties

2.1 Density: 1.386

2.1 Melting point: 104-105 °C

2.1 Boiling point: 252°Cat760mmHg

2.1 Refractive index: 1.631

2.1 Flash Point: 106.2°C

2.1 Precise Quality: 106.02000

2.1 PSA: 90.37000

2.1 logP: -0.13940

2.1 pKa: 13.22±0.10(Predicted)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Synthesis Route

1000-83-5Total: 2 Synthesis Route

50-00-0 58 Suppliers

17356-08-0

1000-83-5 3 Suppliers

Literatures:
Shutalev, A. D.; Kuksa, V. A. Chemistry of Heterocyclic Compounds (New York, NY, United States), 1993 , vol. 29, # 12 p. 1470 - 1471 Khimiya Geterotsiklicheskikh Soedinenii, 1993 , # 12 p. 1698 - 1699
Yield: ~94%

50-00-0 58 Suppliers

7732-18-5 267 Suppliers

17356-08-0

1000-83-5 3 Suppliers

Literatures:
Dusek Journal of Polymer Science, 1958 , vol. 30, p. 431,436,443,444
Yield: null

6. Precursor and Product

precursor:

17356-08-0

50-00-0

7732-18-5

product :

159582-43-1

159582-44-2

7. Computational chemical data

Molecular Weight: 106.143g/mol
Molecular Formula: C₂H₆N₂OS
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 106.02008399
Monoisotopic Mass: 106.02008399
Complexity: 55.5
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 90.4
Heavy Atom Count: 6
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBDIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFgQQCAAAAAAAAAYBAALAAgAEAAAAAAAAAAAAAAkAAIAIAAGAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==