1,3-Bis(5-carboxypentyl)thiourea

Base Information

• Chemical Name: 1,3-Bis(5-carboxypentyl)thiourea
• CAS No.: 6630-05-3
• Molecular Formula: C22H29NO5
• Molecular Weight: 0
• NSC Number: 60009
• UNII: I4860GD0E7
• DSSTox Substance ID: DTXSID90216512
• Nikkaji Number: J49.088A
• Mol file: 6630-05-3.mol

Synonyms:USAF MS-2;1,3-Bis(carboxypentyl)thiourea;1,3-Bis(5-carboxypentyl)thiourea;6630-05-3;Urea, 1,3-bis(5-carboxypentyl)-2-thio-;Hexanoic acid, 6,6'-(thioureylene)di-;I4860GD0E7;1,3-Bis(5-carboxypentyl) thiourea;NSC 60009;NSC-60009;BRN 1714635;NSC60009;WLN: QV5MYUS&M5VQ;NCIOpen2_007741;UNII-I4860GD0E7;SCHEMBL13589973;DTXSID90216512;Hexanoic acid,6'-(thioureylene)di-;Urea,3-bis(5-carboxypentyl)-2-thio-;LS-158977;4-04-00-02704 (Beilstein Handbook Reference);HEXANOIC ACID, 6,6'-(CARBONOTHIOYLDIIMINO)BIS-;6-({[(5-carboxypentyl)amino]carbothioyl}amino)hexanoic acid

Chemical Property of 1,3-Bis(5-carboxypentyl)thiourea

Chemical Property:

• Boiling Point: 513.1oC at 760 mmHg
• Flash Point: 264.1oC
• PSA: 130.75000
• Density: 1.193g/cm3
• LogP: 2.52230
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 304.14567842
• Heavy Atom Count: 20
• Complexity: 283

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CCC(=O)O)CCNC(=S)NCCCCCC(=O)O

Technology Process of 1,3-Bis(5-carboxypentyl)thiourea

There total 2 articles about 1,3-Bis(5-carboxypentyl)thiourea 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:

6-aminohexanoic acid (60-32-2,93208-38-9) → 6,6'-thioureylene-di-hexanoic acid (6630-05-3)

Guidance literature:

With water;

DOI:10.1021/ja01539a058

Reference yield:

6-aminohexanoic acid (60-32-2,93208-38-9) → 6,6'-thioureylene-di-hexanoic acid (6630-05-3) + 6-isothiocyanato-hexanoic acid (16424-04-7)

Guidance literature:

With sodium hydroxide; beim Behandeln des Reaktionsprodukts mit PbO, Blei(II)-acetat und H₂O;

DOI:10.1021/ja01546a035

Reference yield:

6,6'-thioureylene-di-hexanoic acid (6630-05-3) → 6-ureidohexanoic acid (1468-42-4)

Guidance literature:

Multi-step reaction with 3 steps

1: aqueous H₂O₂

2: aqueous HNO₃; NaNO₂

3: water; NH₃

With ammonia; water; dihydrogen peroxide; nitric acid; sodium nitrite;

DOI:10.1021/ja01539a058

upstream raw materials:

6-aminohexanoic acid

Downstream raw materials:

6,6'-ureylenedihexanoic acid

N,N'-bis(5-methoxycarbonylpent-1-yl)urea

6-ureidohexanoic acid