1,3-bis(pyridin-3-ylmethyl)thiourea

• ChemBase ID: 138585
• Molecular Formular: C13H14N4S
• Molecular Mass: 258.34206
• Monoisotopic Mass: 258.09391747
• SMILES: c1cc(cnc1)CNC(=S)NCc1cccnc1
• Canonical SMILES: S=C(NCc1cccnc1)NCc1cccnc1
• InChI: InChI=1S/C13H14N4S/c18-13(16-9-11-3-1-5-14-7-11)17-10-12-4-2-6-15-8-12/h1-8H,9-10H2,(H2,16,17,18)
• InChIKey: KWZKQWNJGMWSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(pyridin-3-ylmethyl)thiourea
• IUPAC Traditional name: 1,3-bis(pyridin-3-ylmethyl)thiourea
• Synonyms: 1,3-Bis(3-pyridylmethyl)-2-thiourea; 1,3-bis(pyridin-3-ylmethyl)thiourea; 1,3-双(3-吡啶基甲基)-2-硫脲

Database IDs

• CAS Number: 6965-01-1
• EC Number: 230-168-2
• MDL Number: MFCD00075309
• PubChem SID: 162232838
• PubChem CID: 688139

CALCULATED PROPERTIES

• Acid pKa: 13.26965
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.84184504
• LogD (pH = 7.4): 0.9849599
• Log P: 0.98698926
• Molar Refractivity: 75.8383 cm^3
• Polarizability: 29.363047 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C; 157-159 °C(lit.)
• Hydrophobicity(logP): 0.114

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95%; 97%
• Empirical Formula (Hill Notation): C13H14N4S