1,1-bis[4-(dimethylamino)phenyl]thiourea

• ChemBase ID: 107014
• Molecular Formular: C17H22N4S
• Molecular Mass: 314.44838
• Monoisotopic Mass: 314.15651772
• SMILES: CN(C)c1ccc(cc1)N(C(=S)N)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)N(c1ccc(cc1)N(C)C)C(=S)N)C
• InChI: InChI=1S/C17H22N4S/c1-19(2)13-5-9-15(10-6-13)21(17(18)22)16-11-7-14(8-12-16)20(3)4/h5-12H,1-4H3,(H2,18,22)
• InChIKey: WBFOOUSGXGQDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-bis[4-(dimethylamino)phenyl]thiourea
• IUPAC Traditional name: 1,1-bis[4-(dimethylamino)phenyl]thiourea
• Synonyms: N,N-bis(4-DIMETHYLAMINOPHENYL) THIOUREA

Database IDs

• CAS Number: 13991-81-6
• PubChem SID: 162094865
• PubChem CID: 25021311

CALCULATED PROPERTIES

• Acid pKa: 13.398964
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.427321
• LogD (pH = 7.4): 3.5043635
• Log P: 3.5053926
• Molar Refractivity: 99.3393 cm^3
• Polarizability: 37.134422 Å^3
• Polar Surface Area: 35.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202239

MP Biomedicals Rare Chemical collection