1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea

C14H9BrFN3OS — CID 87432563

IUPAC1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)Nc1noc2ccc(Br)cc12
InChIInChI=1S/C14H9BrFN3OS/c15-8-5-6-12-9(7-8)13(19-20-12)18-14(21)17-11-4-2-1-3-10(11)16/h1-7H,(H2,17,18,19,21)
InChIKeyOSYLOUWXGYFPBQ-UHFFFAOYSA-N
MW366.22 g/mol
LogP4.54
Rot. Bonds2

About 1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea

1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea (PubChem CID 87432563) has the molecular formula C14H9BrFN3OS and a molecular weight of 366.22 g/mol. Its IUPAC name is 1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea
PubChem CID87432563
Molecular FormulaC14H9BrFN3OS
Molecular Weight366.22 g/mol
Exact Mass364.96
IUPAC Name1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)Nc1noc2ccc(Br)cc12
InChIInChI=1S/C14H9BrFN3OS/c15-8-5-6-12-9(7-8)13(19-20-12)18-14(21)17-11-4-2-1-3-10(11)16/h1-7H,(H2,17,18,19,21)
InChIKeyOSYLOUWXGYFPBQ-UHFFFAOYSA-N
XLogP4.54
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea
CID 87436027
1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea
CID 19686328
N-(5-bromo-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzamide
CID 178063578
5-bromo-2-fluoro-N-(2-fluorophenyl)benzamide
CID 24699182
5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343706
N-(1,2-benzoxazol-3-yl)-2,3-difluorobenzamide
CID 11988661
1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea
CID 15983877
1-(5-bromo-2-carbamothioylphenyl)-3-(2-fluorophenyl)urea
CID 107798891
1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488914
1-(5-fluoro-2-methylphenyl)-3-(2-fluorophenyl)thiourea
CID 19687280
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea
CID 4662222

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea (CID 87432563) is 1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea is Fc1ccccc1NC(=S)Nc1noc2ccc(Br)cc12.
What is the InChIKey of 1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea?
The InChIKey is OSYLOUWXGYFPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN3OS/c15-8-5-6-12-9(7-8)13(19-20-12)18-14(21)17-11-4-2-1-3-10(11)16/h1-7H,(H2,17,18,19,21).
What are the key properties of 1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea?
1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea has a molecular weight of 366.22 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 87432563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).