1-(3-Bromophenyl)-2-thiourea

• CAS: 21327-14-0
• Catalog Number: ACM21327140
• Category: Bromine Series
• Molecular Weight: 231.11
• Molecular Formula: C₇H₇BrN₂S
• Synonyms: ZINC02528129, CID2735619, T5447542, 21327-14-0
• IUPAC Name: (3-bromophenyl)thiourea
• SMILES: C1=CC(=CC(=C1)Br)NC(=S)N
• InChI Key: XBRVSIPVHYWULW-UHFFFAOYSA-N
• Boiling Point: 314.7ºC at 760 mmHg
• Melting Point: 150ºC
• Flash Point: 144.1ºC
• Density: 1.728g/cm³
• Exact Mass: 229.95100
• H-Bond Acceptor: 0
• H-Bond Donor: 2
• Safety Description: 26-36/37/39

Custom Q&A

What is the molecular formula of 1-(3-Bromophenyl)-2-thiourea?

The molecular formula of 1-(3-Bromophenyl)-2-thiourea is C7H7BrN2S.

What is the molecular weight of 1-(3-Bromophenyl)-2-thiourea?

The molecular weight of 1-(3-Bromophenyl)-2-thiourea is 231.12 g/mol.

What are the synonyms for 1-(3-Bromophenyl)-2-thiourea?

The synonyms for 1-(3-Bromophenyl)-2-thiourea include (3-bromophenyl)thiourea, 21327-14-0, and 3-bromophenylthiourea.

When was 1-(3-Bromophenyl)-2-thiourea created and last modified in the database?

1-(3-Bromophenyl)-2-thiourea was created on July 19, 2005, and last modified on December 2, 2023.

What is the IUPAC name of 1-(3-Bromophenyl)-2-thiourea?

The IUPAC name of 1-(3-Bromophenyl)-2-thiourea is (3-bromophenyl)thiourea.

What is the InChIKey of 1-(3-Bromophenyl)-2-thiourea?

The InChIKey of 1-(3-Bromophenyl)-2-thiourea is XBRVSIPVHYWULW-UHFFFAOYSA-N.

How many hydrogen bond donor counts does 1-(3-Bromophenyl)-2-thiourea have?

1-(3-Bromophenyl)-2-thiourea has 2 hydrogen bond donor counts.

What is the topological polar surface area of 1-(3-Bromophenyl)-2-thiourea?

The topological polar surface area of 1-(3-Bromophenyl)-2-thiourea is 70.1Ų.

Does 1-(3-Bromophenyl)-2-thiourea have any defined atom stereocenter count?

No, 1-(3-Bromophenyl)-2-thiourea does not have any defined atom stereocenter count.

Is 1-(3-Bromophenyl)-2-thiourea considered a canonicalized compound?

Yes, 1-(3-Bromophenyl)-2-thiourea is considered a canonicalized compound in the PubChem database.

Synthetic Use

Downstream Synthesis Route 1

• 21327-14-0

• 15864-32-1
• 20358-05-8

Reference: [1] Patent: WO2009/17822, 2009, A2, . Location in patent: Page/Page column 50; 67-68

Downstream Synthesis Route 2

• 21327-14-0

• 20358-03-6

Reference: [1] Medicinal Chemistry Research, 2012, vol. 21, # 7, p. 1136 - 1148
[2] Patent: US2004/44258, 2004, A1, . Location in patent: Page 97
[3] European Journal of Medicinal Chemistry, 2010, vol. 45, # 4, p. 1323 - 1331
[4] Journal of Medicinal Chemistry, 2016, vol. 59, # 21, p. 9814 - 9824

Downstream Synthesis Route 3

• 21327-14-0

• 20358-03-6
• 20358-05-8

Reference: [1] Patent: WO2013/43001, 2013, A1, . Location in patent: Paragraph 838; 839

Downstream Synthesis Route 4

• 21327-14-0
• 1600-27-7

• 98948-12-0

Reference: [1]Mahapatra
[Journal of the Indian Chemical Society, 1956, vol. 33, p. 923]

Downstream Synthesis Route 5

• 42981-08-8
• 21327-14-0

• 67241-20-7

Reference: [1]Journal of Pharmaceutical Sciences,1978,vol. 67,p. 587 - 589

Downstream Synthesis Route 6

• 21327-14-0
• 68301-60-0

• 67241-37-6

Reference: [1]Thakar; Goswami; Choudhari
[Journal of Pharmaceutical Sciences, 1978, vol. 67, # 4, p. 587 - 589]

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