Molecular Structure of Kethoxal-bis-thiosemicarbazide (CAS NO. 2507-91-7):
EINECS: 219-715-6
IUPAC Name: [[1-(Carbamothioylhydrazinylidene)-3-ethoxybutan-2-ylidene]amino]thiourea
Molecular Formula: C8H16N6OS2
Molecular Weight: 276.382240 g/mol
XLogP3-AA: -0.1
H-Bond Donor: 4
H-Bond Acceptor: 3
Canonical SMILES: CCOC(C)C(=NNC(=S)N)C=NNC(=S)N
InChI: InChI=1S/C8H16N6OS2/c1-3-15-5(2)6(12-14-8(10)17)4-11-13-7(9)16/h4-5H,3H2,1-2H3,(H3,9,13,16)(H3,10,14,17)
InChIKey: ARIFZLJIERKKEL-UHFFFAOYSA-N
Index of Refraction: 1.645
Molar Refractivity: 71.12 cm3
Molar Volume: 196 cm3
Surface Tension: 48.8 dyne/cm
Density: 1.41 g/cm3
Flash Point: 207.6 °C
Enthalpy of Vaporization: 67.35 kJ/mol
Boiling Point: 419.7 °C at 760 mmHg
Vapour Pressure: 2.97E-07 mmHg at 25 °C
Water Solubility: 862.5 mg/L at 25 °C
BRN of Kethoxal-bis-thiosemicarbazide (CAS NO. 2507-91-7): 1915287
1. | dni-hmn:hla 59 µmol/L | MUREAV Mutation Research. 92 (1982),427. | ||
2. | ivn-rat LD50:182 mg/kg | CHTHBK Chemotherapy. 13 (1968),339. | ||
3. | ipr-mus LDLo:1000 mg/kg | CNCRA6 Cancer Chemotherapy Reports. 30 (1963),9. |
Poison by intravenous route. Moderately toxic by intraperitoneal route. Human mutation data reported. When heated to decomposition it emits toxic fumes of SOx and NOx.
Kethoxal-bis-thiosemicarbazide with cas registry number of 2507-91-7 is also called for (1-Ethoxyethyl)glyoxal bis(thiosemicarbazone) ; 1,1'-((1-Ethoxyethyl)ethanediylidene)bis(3-thiosemicarbazide) ; 2-Keto-3-ethoxy-butyraldehyde-bis(thiosemicarbazone) ; 3-Ethoxy-2-oxobutyraldehyde bis(thiosemicarbazone) ; AI3-51304 ; B. W. 356-C-61 ; B.W. 356-C-61 ; BW 356C61 ; Butyraldehyde, 3-ethoxy-2-oxo-, bis(thiosemicarbazone) ; Contrapar ; Gloxazone ; Gloxazone [USAN:INN:BAN] ; Gloxazon ; Gloxazona ; Gloxazona [INN-Spanish] ; Gloxazonum ; Gloxazonum [INN-Latin] ; Hydrazinecarbothioamide, 2,2'-(1-(1-ethoxyethyl)-1,2-ethanediylidene)bis ; Hydrazinecarbothioamide, 2,2'-(1-(1-ethoxyethyl)-1,2-ethanediylidene)bis- ; KC 1331 ; KTS (pharmaceutical) ; Kethoxal bis(thiosemicarbazone) ; NSC 82116 ; NSC-82116 ; Semicarbazide, 1,1'-((1-ethoxyethyl)ethanediylidene)bis(3-thio- ; U 7726 ; U-7726 ; U7726 ; UNII-OP8B49OL1J ; WR 9838 ; alpha-Ethoxyethylglyoxal dithiosemicarbazone .
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