(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea

• ChemBase ID: 286370
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: C(=S)(Nc1c2c(ccc1)CCCC2)N
• Canonical SMILES: NC(=S)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C11H14N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2,(H3,12,13,14)
• InChIKey: SISDQWCAZUMWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6,7,8-tetrahydronaphthalen-1-yl)thiourea
• IUPAC Traditional name: 5,6,7,8-tetrahydronaphthalen-1-ylthiourea
• Synonyms: 5,6,7,8-tetrahydronaphthalen-1-ylthiourea

Database IDs

• MDL Number: MFCD03305358
• PubChem SID: 180671901
• PubChem CID: 2765758

CALCULATED PROPERTIES

• Acid pKa: 9.45114
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.2194881
• LogD (pH = 7.4): 3.2158835
• Log P: 3.2195344
• Molar Refractivity: 65.0708 cm^3
• Polarizability: 24.381056 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.317

Product Information

• Purity: 95%