4-Ethyl-3-thiosemicarbazide - CAS 13431-34-0
Catalog: |
BB007909 |
Product Name: |
4-Ethyl-3-thiosemicarbazide |
CAS: |
13431-34-0 |
Synonyms: |
1-amino-3-ethylthiourea |
IUPAC Name: | 1-amino-3-ethylthiourea |
Description: | 4-Ethyl-3-thiosemicarbazide (CAS# 13431-34-0) is useful in the synthesis of saccharin which exhibits strong cytotoxic activity against the MCF-7 and MDA-MB-231 human breast cancer cell lines. |
Molecular Weight: | 119.19 |
Molecular Formula: | C3H9N3S |
Canonical SMILES: | CCNC(=S)NN |
InChI: | InChI=1S/C3H9N3S/c1-2-5-3(7)6-4/h2,4H2,1H3,(H2,5,6,7) |
InChI Key: | SKYYTGUCWARUCL-UHFFFAOYSA-N |
Boiling Point: | 187.4 °C at 760 mmHg |
Density: | 1.142 g/cm3 |
Appearance: | White powder |
Storage: | Keep in dark place, Sealed in dry, Room Temperature |
MDL: | MFCD00007618 |
LogP: | 0.82620 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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PMID | Publication Date | Title | Journal |
22346856 | 20120201 | Bis{N-ethyl-2-[3-(hy-droxy-imino-κN)butan-2-yl-idene]hydrazinecarbothio-amide-κN,S}nickel(II) dichloride | Acta crystallographica. Section E, Structure reports online |
21754827 | 20110601 | 5-Chloro-2-hy-droxy-benzaldehyde 4-ethyl-thio-semicarbazone | Acta crystallographica. Section E, Structure reports online |
21589540 | 20101120 | 1-(4-Chloro-benzyl-idene)-4-ethyl-thio-semicarbazide | Acta crystallographica. Section E, Structure reports online |
21587653 | 20100930 | 1-(3,4-Dimethyl-benzyl-idene)-4-ethyl-thio-semicarbazide | Acta crystallographica. Section E, Structure reports online |
21587654 | 20100930 | 1-Benzyl-idene-4-ethyl-thio-semicarbazide | Acta crystallographica. Section E, Structure reports online |
Complexity: | 63.2 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 119.05171847 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 119.05171847 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 82.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.4 |
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