233625

2-Thiocytosine

97%

• Synonym(s): 4-Amino-2-mercaptopyrimidine, 4-Amino-2-thiopyrimidine
• Empirical Formula (Hill Notation): C₄H₅N₃S
• CAS Number: 333-49-3
• Molecular Weight: 127.17
• Beilstein: 112435
• EC Number: 206-374-3
• MDL number: MFCD00057341
• UNSPSC Code: 12352100
• PubChem Substance ID: 329752415
• NACRES: NA.22

Properties

• Quality Level: 100
• Assay: 97%
• mp: 285-290 °C (dec.) (lit.)
• SMILES string: NC1=NC(=S)NC=C1
• InChI: 1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
• InChI key: DCPSTSVLRXOYGS-UHFFFAOYSA-N

Description

General description

2-Thiocytosine is a potential antileukemic and anticancer agent. 2-Thiocytosine in solid state has been investigated by (1)H-(14)N NMR-NQR double resonance (NQDR) spectroscopy and theoretically by the quantum theory of atoms in molecules (QTAIM)/density functional theory (DFT).

Application

2-Thiocytosine has been used to investigate the reactions involved in hole transfer (HT) in X-irradiated doped cytosine monohydrate.

Safety Information

• Storage Class Code: 11 - Combustible Solids
• WGK: WGK 3
• Flash Point(F): Not applicable
• Flash Point(C): Not applicable
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves