5-(piperidin-1-ylmethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 43057
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: [nH]1c(=O)c(c[nH]c1=S)CN1CCCCC1
• Canonical SMILES: O=c1[nH]c(=S)[nH]cc1CN1CCCCC1
• InChI: InChI=1S/C10H15N3OS/c14-9-8(6-11-10(15)12-9)7-13-4-2-1-3-5-13/h6H,1-5,7H2,(H2,11,12,14,15)
• InChIKey: HVNGXJJCRHNOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-ylmethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 5-(Piperidinomethyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone; 5-[(Piperidin-1-yl)methyl]-2-thiouracil; 6-Oxo-5-[(piperidin-1-yl)methyl]-1,2,3,6-tetrahydro-2-thioxopyrimidine; 2,3-Dihydro-5-[(piperidin-1-yl)methyl]-2-thioxopyrimidin-4(1H)-one

Database IDs

• CAS Number: 5424-84-0
• MDL Number: MFCD01689082
• PubChem SID: 162047820
• PubChem CID: 3034490

CALCULATED PROPERTIES

• Acid pKa: 7.7694483
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2358508
• LogD (pH = 7.4): -0.6295753
• Log P: -0.33761987
• Molar Refractivity: 63.9608 cm^3
• Polarizability: 24.759972 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 225 °C; 224-225°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%