1,3-bis(hydroxymethyl)thiourea

• ChemBase ID: 122851
• Molecular Formular: C3H8N2O2S
• Molecular Mass: 136.17282
• Monoisotopic Mass: 136.03064851
• SMILES: C(=S)(NCO)NCO
• Canonical SMILES: OCNC(=S)NCO
• InChI: InChI=1S/C3H8N2O2S/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)
• InChIKey: ORGWCTHQVYSUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(hydroxymethyl)thiourea
• IUPAC Traditional name: 1,3-bis(hydroxymethyl)thiourea
• Synonyms: 1,3-bis(hydroxymethyl)thiourea

Database IDs

• PubChem SID: 162217204
• PubChem CID: 3034137

CALCULATED PROPERTIES

• Acid pKa: 11.021143
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -1.1866299
• LogD (pH = 7.4): -1.1867324
• Log P: -1.1866143
• Molar Refractivity: 33.1305 cm^3
• Polarizability: 13.2506695 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true