3-amino-3-(2-hydroxyethyl)-1-(4-methylphenyl)thiourea

• ChemBase ID: 36170
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: C(=S)(Nc1ccc(cc1)C)N(N)CCO
• Canonical SMILES: OCCN(C(=S)Nc1ccc(cc1)C)N
• InChI: InChI=1S/C10H15N3OS/c1-8-2-4-9(5-3-8)12-10(15)13(11)6-7-14/h2-5,14H,6-7,11H2,1H3,(H,12,15)
• InChIKey: DLKKBXIXKPTCHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-hydroxyethyl)-1-(4-methylphenyl)thiourea
• IUPAC Traditional name: 3-amino-3-(2-hydroxyethyl)-1-(4-methylphenyl)thiourea
• Synonyms: 1-(2-Hydroxyethyl)-N-(4-methylphenyl)-hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03651753
• PubChem SID: 160999477
• PubChem CID: 2366366

CALCULATED PROPERTIES

• Acid pKa: 9.463016
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.507006
• LogD (pH = 7.4): 1.5141097
• Log P: 1.5178
• Molar Refractivity: 68.3029 cm^3
• Polarizability: 25.371416 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false