4-Pyrimidinethiol

Base Information

• Chemical Name: 4-Pyrimidinethiol
• CAS No.: 1450-86-8
• Molecular Formula: C4H4 N2 S
• Molecular Weight: 112.15296
• Hs Code.: 2933599090
• NSC Number: 49079
• DSSTox Substance ID: DTXSID70903817
• Nikkaji Number: J1.043.942F
• Mol file: 1450-86-8.mol

Synonyms:pyrimidine-4-thiol;1450-86-8;4-Pyrimidinethiol;Pyrimidine-4(3H)-thione;133039-82-4;1H-pyrimidine-6-thione;4(1H)-Pyrimidinethione (9CI);4-mercaptopyrimidine;4-Pyrimidinethiol (9CI);132938-72-8;1,4-dihydropyrimidine-4-thione;4(1H)-Pyrimidinethione;4-thiopyrimidine;4(3H)-Pyrimidinethione (9CI);NSC49079;pyrimidine-4-thione;NoName_4575;SCHEMBL174743;4(1H)-Pyrimidinethione(9ci);DTXSID70903817;MGAXHFMCFLLMNG-UHFFFAOYSA-N;AMY11538;MFCD00127909;NSC-49079;AKOS002667713;AKOS016908479;AKOS025146908;GS-6212;SB57484;CS-0045757;FT-0648371;FT-0744132;EN300-72290;H10027;F1967-1183;Z1258992452

Chemical Property of 4-Pyrimidinethiol

Chemical Property:

• Melting Point: 190-192 °C(Solv: water (7732-18-5))
• Boiling Point: 191.3°Cat760mmHg
• PKA: 6.90±0.10(Predicted)
• Flash Point: 69.5°C
• PSA: 60.77000
• Density: 1.3g/cm³
• LogP: 1.13920
• Storage Temp.: 2-8°C
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 112.00951931
• Heavy Atom Count: 7
• Complexity: 137

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,4-dihydropyrimidine-4-thione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CNC1=S

Technology Process of 4-Pyrimidinethiol

There total 6 articles about 4-Pyrimidinethiol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 36.0%

Pyrimidin-4-ol (51953-17-4) → 4-mercaptopyrimidine (1450-86-8,133039-82-4)

Guidance literature:

With diphosphorus pentasulfide; In pyridine; water;

Reference yield:

4(3H)-pyrimidinethione (1450-86-8) → 4-mercaptopyrimidine (1450-86-8,133039-82-4)

Guidance literature:

In gaseous matrix; at -267.2 - -266.2 ℃; for 0.5h; Irradiation; free energy difference;

DOI:10.1021/j100159a053

Reference yield:

→ 4-mercaptopyrimidine (1450-86-8,133039-82-4)

Guidance literature:

DOI:10.1021/jo01062a037 DOI:10.1039/jr9620003129 DOI:10.1039/jr9650002778

upstream raw materials:

4-chloropyrimidine hydrochloride

thiourea

Pyrimidin-4-ol

Downstream raw materials:

4-mercaptopyrimidine

4-(N-oxidopyridyl-3-methyl)thiopyrimidine

Refernces

• 1、 -. "Heterocyclic compounds". . . Retrieved 2008/06/13.
• 2、 Nowak, Maciej J.,Lapinski, Leszek,Fulara, Jan,Les, Andrzej,Adamowicz, Ludwik. "Theoretical and Infrared Matrix Isolation Study of 4(3H)-Pyrimidinethione and 3(2H)-Pyridazinethione. Tautomerism and Phototautomerism". . p. 2404 - 2411. Retrieved 2007/10/02.