[1-(methylsulfanyl)ethylidene]amino N-methyl-N-[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]carbamate

• ChemBase ID: 157931
• Molecular Formular: C10H18N4O4S3
• Molecular Mass: 354.46932
• Monoisotopic Mass: 354.04901808
• SMILES: C/C(=N\OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/SC
• Canonical SMILES: CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C
• InChI: InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3
• InChIKey: XDOTVMNBCQVZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(methylsulfanyl)ethylidene]amino N-methyl-N-[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]carbamate; (E)-[1-(methylsulfanyl)ethylidene]amino N-methyl-N-{[(3E)-3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl]sulfanyl}carbamate
• IUPAC Traditional name: [1-(methylsulfanyl)ethylidene]amino N-methyl-N-[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]carbamate; thiodicarb
• Synonyms: Thiodicarb; 2,4,8-Trimethyl-5-oxo-6-oxa-3,9-dithia-2,4,7-triazadec-7-enoic Acid [1-(Methylthio)ethylidene]azanyl Ester; N,N'-[Thiobis[(methylimino)carbonyloxy]]bisethanimidothioic Acid Dimethyl Ester; Bismethomyl Thioether; CGA 45156; Dicarbasulf; Larvin; Lepicron; Liushuanwei; Semevin; UC 51762; Thiodicarb; 硫双灭多威

Database IDs

• CAS Number: 59669-26-0
• EC Number: 261-848-7
• MDL Number: MFCD00145401
• PubChem SID: 162252067; 24899130; 24861197
• PubChem CID: 9601227

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4745958
• LogD (pH = 7.4): 2.4745996
• Log P: 2.4745998
• Molar Refractivity: 84.666 cm^3
• Polarizability: 33.803707 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: KJ4301050
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-26
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H330-H400
• GHS Precautionary statements: P260-P273-P284-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C10H18N4O4S3

DETAILS

Sigma Aldrich - 34375

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - T344680

Thiodicarb is used as an insecticide.

REFERENCES

• Sousa, A.A., et al.: J. Econ. Entomol., 70, 803 (1977)
• Armes, N., et al.: Pesticide Sci., 34, 355 (1977)