1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea

C14H11BrFN3OS — CID 107798891

IUPAC1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea
SMILESNC(=S)c1ccc(Br)cc1NC(=O)Nc1ccccc1F
InChIInChI=1S/C14H11BrFN3OS/c15-8-5-6-9(13(17)21)12(7-8)19-14(20)18-11-4-2-1-3-10(11)16/h1-7H,(H2,17,21)(H2,18,19,20)
InChIKeyNVFKQYJYVKKWNF-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.87
Rot. Bonds3

About 1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea

1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea (PubChem CID 107798891) has the molecular formula C14H11BrFN3OS and a molecular weight of 368.23 g/mol. Its IUPAC name is 1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea
PubChem CID107798891
Molecular FormulaC14H11BrFN3OS
Molecular Weight368.23 g/mol
Exact Mass366.98
IUPAC Name1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea
SMILESNC(=S)c1ccc(Br)cc1NC(=O)Nc1ccccc1F
InChIInChI=1S/C14H11BrFN3OS/c15-8-5-6-9(13(17)21)12(7-8)19-14(20)18-11-4-2-1-3-10(11)16/h1-7H,(H2,17,21)(H2,18,19,20)
InChIKeyNVFKQYJYVKKWNF-UHFFFAOYSA-N
XLogP3.87
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-carbamothioylphenyl)-2-fluorobenzamide
CID 107798721
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
N-(5-bromo-2-carbamothioylphenyl)-2,5-difluorobenzamide
CID 107798592
5-bromo-N-(5-bromo-2-carbamothioylphenyl)-2-hydroxybenzamide
CID 107798660
N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide
CID 107798777
N-(5-bromo-2-carbamothioylphenyl)-2-(2-methylphenyl)acetamide
CID 107798725
3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
5-bromo-2-fluoro-N-(2-fluorophenyl)benzamide
CID 24699182
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
2,5-dibromo-N-(2-carbamothioylphenyl)benzamide
CID 114369521
N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
CID 114002608

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea?
The IUPAC name of 1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea (CID 107798891) is 1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea is NC(=S)c1ccc(Br)cc1NC(=O)Nc1ccccc1F.
What is the InChIKey of 1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea?
The InChIKey is NVFKQYJYVKKWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3OS/c15-8-5-6-9(13(17)21)12(7-8)19-14(20)18-11-4-2-1-3-10(11)16/h1-7H,(H2,17,21)(H2,18,19,20).
What are the key properties of 1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea?
1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea has a molecular weight of 368.23 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea is sourced from PubChem (CID 107798891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).