1-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-3-ethylthiourea

• ChemBase ID: 156767
• Molecular Formular: C15H19N3O2S2
• Molecular Mass: 337.46026
• Monoisotopic Mass: 337.09186886
• SMILES: CCNC(=S)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• Canonical SMILES: CCNC(=S)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C15H19N3O2S2/c1-4-16-15(21)17-22(19,20)14-10-6-7-11-12(14)8-5-9-13(11)18(2)3/h5-10H,4H2,1-3H3,(H2,16,17,21)
• InChIKey: YQBIVIRBVJOGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-3-ethylthiourea
• IUPAC Traditional name: 1-[5-(dimethylamino)naphthalen-1-ylsulfonyl]-3-ethylthiourea
• Synonyms: N-Dansyl-N′-ethylthiourea; N-丹磺酰-N′-乙基硫脲

Database IDs

• CAS Number: 186661-19-8
• MDL Number: MFCD01862967
• PubChem SID: 24850299; 162250904
• PubChem CID: 3323732

CALCULATED PROPERTIES

• Acid pKa: 6.0560427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6542528
• LogD (pH = 7.4): 1.9812274
• Log P: 2.6193094
• Molar Refractivity: 94.9735 cm^3
• Polarizability: 38.03787 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC)
• Grade: for HPLC derivatization
• Empirical Formula (Hill Notation): C15H19N3O2S2

DETAILS

Sigma Aldrich - 17037

Other Notes
Reagent for the fluorometric assay of heavy metal ios by RP HPLC1