4-amino-1,2-dihydropyrimidine-2-thione

• ChemBase ID: 131603
• Molecular Formular: C4H5N3S
• Molecular Mass: 127.1676
• Monoisotopic Mass: 127.02041818
• SMILES: c1c[nH]c(=S)nc1N
• Canonical SMILES: Nc1cc[nH]c(=S)n1
• InChI: InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
• InChIKey: DCPSTSVLRXOYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,2-dihydropyrimidine-2-thione
• IUPAC Traditional name: 2-thiocytosine
• Synonyms: 2-Thiocytosine; 4-Amino-2-mercaptopyrimidine; 4-Amino-2-thiopyrimidine; 2-巯基-4-氨基嘧啶; 4-氨基-2-巯基嘧啶; 2-巯基胞嘧啶

Database IDs

• CAS Number: 333-49-3
• EC Number: 206-374-3
• MDL Number: MFCD00057341
• Beilstein Number: 112435
• PubChem SID: 162225881
• PubChem CID: 2724245

CALCULATED PROPERTIES

• Acid pKa: 9.470489
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.36952743
• LogD (pH = 7.4): -0.35127577
• Log P: -0.34769657
• Molar Refractivity: 35.9394 cm^3
• Polarizability: 13.578445 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285-290 °C (dec.)(lit.)

Safety Information

• RTECS: UW0520000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H5N3S

DETAILS

Sigma Aldrich - 233625

Packaging
1 g in glass bottle