1,1'-Thiocarbonyldiimidazole

• CAS: 6160-65-2
• Catalog Number: ACM6160652
• Category: Imidazoles
• Molecular Weight: 178.21
• Molecular Formula: C7H6N4S
• Boiling Point: 390.8ºC at 760 mmHg
• Melting Point: 98-102 °C
• Density: 1.39 g/cm³
• Appearance: White to pale yellow powder

Custom Q&A

What is the molecular formula of 1,1'-Thiocarbonyldiimidazole?

The molecular formula of 1,1'-Thiocarbonyldiimidazole is C7H6N4S.

What is the molecular weight of 1,1'-Thiocarbonyldiimidazole?

The molecular weight of 1,1'-Thiocarbonyldiimidazole is 178.22 g/mol.

When was 1,1'-Thiocarbonyldiimidazole created in PubChem?

1,1'-Thiocarbonyldiimidazole was created in PubChem on March 26, 2005.

What is the IUPAC name of 1,1'-Thiocarbonyldiimidazole?

The IUPAC name of 1,1'-Thiocarbonyldiimidazole is di(imidazol-1-yl)methanethione.

What is the Canonical SMILES notation for 1,1'-Thiocarbonyldiimidazole?

The Canonical SMILES notation for 1,1'-Thiocarbonyldiimidazole is C1=CN(C=N1)C(=S)N2C=CN=C2.

What is the InChIKey for 1,1'-Thiocarbonyldiimidazole?

The InChIKey for 1,1'-Thiocarbonyldiimidazole is RAFNCPHFRHZCPS-UHFFFAOYSA-N.

What is the CAS number for 1,1'-Thiocarbonyldiimidazole?

The CAS number for 1,1'-Thiocarbonyldiimidazole is 6160-65-2.

What is the XLogP3-AA value for 1,1'-Thiocarbonyldiimidazole?

The XLogP3-AA value for 1,1'-Thiocarbonyldiimidazole is 0.7.

How many hydrogen bond acceptor counts does 1,1'-Thiocarbonyldiimidazole have?

1,1'-Thiocarbonyldiimidazole has 3 hydrogen bond acceptor counts.

What is the topological polar surface area of 1,1'-Thiocarbonyldiimidazole?

The topological polar surface area of 1,1'-Thiocarbonyldiimidazole is 67.7 ?2.

Synthetic Use

Upstream Synthesis Route 1

• 463-71-8
• 18156-74-6

• 6160-65-2

Reference: [1] Pharmaceutical Chemistry Journal, 1992, vol. 26, # 3, p. 259 - 262[2] Khimiko-Farmatsevticheskii Zhurnal, 1992, vol. 26, # 3, p. 59 - 62
[3] Journal of the American Chemical Society, 1995, vol. 117, # 34, p. 8757 - 8768

Upstream Synthesis Route 2

• 288-32-4
• 463-71-8

• 6160-65-2

Reference: [1] Journal of Organic Chemistry, 1995, vol. 60, # 3, p. 764 - 766

Downstream Synthesis Route 1

• 6160-65-2
• 1575-37-7

• 68468-39-3

Reference: [1] Patent: WO2008/55959, 2008, A1, . Location in patent: Page/Page column 68

Downstream Synthesis Route 2

• 69304-45-6
• 6160-65-2

• 88183-79-3

Reference: [1]Tetrahedron,1991,vol. 47,p. 365 - 382

Downstream Synthesis Route 3

• 81246-80-2
• 6160-65-2

• 86327-54-0

Reference: [1]Chemical and pharmaceutical bulletin,1983,vol. 31,p. 1842 - 1847

* For details of the synthesis route, please refer to the original source to ensure accuracy.