1-(2-Bromophenyl)-2-thiourea

• CAS: 5391-30-0
• Catalog Number: ACM5391300
• Category: Bromine Series
• Molecular Weight: 231.11
• Molecular Formula: C₇H₇BrN₂S
• Synonyms: N-(2-bromophenyl)thiourea, Thiourea,(2-bromophenyl)-, Thiourea, (2-bromophenyl)-, MLS000835024, 586986_ALDRICH, 1-(2-Bromophenyl)-2-thiourea, ZINC00127107, SPB 06634, CID2735618, SMR000461640, 5391-30-0
• IUPAC Name: (2-bromophenyl)thiourea
• SMILES: C1=CC=C(C(=C1)NC(=S)N)Br
• InChI Key: QIGMVYSPXPXCPN-UHFFFAOYSA-N
• Boiling Point: 314.2ºC at 760 mmHg
• Melting Point: 125-129ºC(lit.)
• Flash Point: 143.8ºC
• Density: 1.728 g/cm³
• Exact Mass: 229.95100
• Hazard Statements: T: Toxic
• H-Bond Acceptor: 0
• H-Bond Donor: 2
• Packing Group: III
• Safety Description: S22-S36/37-S45
• WGK Germany: 3

Custom Q&A

What is the molecular formula of (2-bromophenyl)thiourea?

The molecular formula of (2-bromophenyl)thiourea is C7H7BrN2S.

What is the molecular weight of (2-bromophenyl)thiourea?

The molecular weight of (2-bromophenyl)thiourea is 231.12 g/mol.

What is the IUPAC name of (2-bromophenyl)thiourea?

The IUPAC name of (2-bromophenyl)thiourea is (2-bromophenyl)thiourea.

What is the InChI of (2-bromophenyl)thiourea?

The InChI of (2-bromophenyl)thiourea is InChI=1S/C7H7BrN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11).

What is the InChIKey of (2-bromophenyl)thiourea?

The InChIKey of (2-bromophenyl)thiourea is QIGMVYSPXPXCPN-UHFFFAOYSA-N.

What is the canonical SMILES of (2-bromophenyl)thiourea?

The canonical SMILES of (2-bromophenyl)thiourea is C1=CC=C(C(=C1)NC(=S)N)Br.

What is the CAS number of (2-bromophenyl)thiourea?

The CAS number of (2-bromophenyl)thiourea is 5391-30-0.

How many hydrogen bond donor counts does (2-bromophenyl)thiourea have?

(2-bromophenyl)thiourea has 2 hydrogen bond donor counts.

How many rotatable bond counts does (2-bromophenyl)thiourea have?

(2-bromophenyl)thiourea has 1 rotatable bond count.

Synthetic Use

Upstream Synthesis Route 1

• 13037-60-0

• 5391-30-0

Reference: [1]Dyson; George; Hunter
[Journal of the Chemical Society, 1927, p. 440]
[2]Wilson, Kenneth J.; Illig, Carl R.; Subasinghe, Nalin; Hoffman, James B.; Jonathan Rudolph; Soll, Richard; Molloy, Christopher J.; Bone, Roger; Green, David; Randall, Troy; Zhang, Marie; Lewandowski, Frank A.; Zhou, Zhao; Sharp, Celia; Maguire, Diane; Grasberger, Bruce; DesJarlais, Renee L.; Spurlino, John
[Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 7, p. 915 - 918]
[3]Location in patent: experimental part
Nath, Jayashree; Patel, Bhisma K.; Jamir, Latonglila; Sinha, Upasana Bora; Satyanarayana
[Green Chemistry, 2009, vol. 11, # 10, p. 1503 - 1506]

Downstream Synthesis Route 1

• 5391-30-0

• 20358-02-5

Reference: [1] Medicinal Chemistry Research, 2012, vol. 21, # 7, p. 1136 - 1148
[2] Patent: WO2010/142402, 2010, A1, . Location in patent: Page/Page column 114-115
[3] Journal fuer Praktische Chemie (Leipzig), 1974, vol. 316, p. 154 - 158
[4] Journal of the Chemical Society [Section] C: Organic, 1969, p. 268 - 272

Downstream Synthesis Route 2

• 5391-30-0

• 20358-02-5

Reference: [1]Medicinal Chemistry Research,2012,vol. 21,p. 1136 - 1148
[2]Patent: WO2010/142402,2010,A1 .Location in patent: Page/Page column 114-115
[3]Journal fur praktische Chemie (Leipzig 1954),1974,vol. 316,p. 154 - 158
[4]Journal of the Chemical Society C: Organic,1969,p. 268 - 272

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