N-(2-bromo-5-fluorophenyl)benzenecarbothioamide

C13H9BrFNS — CID 14545492

IUPACN-(2-bromo-5-fluorophenyl)benzenecarbothioamide
SMILESFc1ccc(Br)c(NC(=S)c2ccccc2)c1
InChIInChI=1S/C13H9BrFNS/c14-11-7-6-10(15)8-12(11)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)
InChIKeyVEOFZCVYZZSRQW-UHFFFAOYSA-N
MW310.19 g/mol
LogP4.38
Rot. Bonds2

About N-(2-bromo-5-fluorophenyl)benzenecarbothioamide

N-(2-bromo-5-fluorophenyl)benzenecarbothioamide (PubChem CID 14545492) has the molecular formula C13H9BrFNS and a molecular weight of 310.19 g/mol. Its IUPAC name is N-(2-bromo-5-fluorophenyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(2-bromo-5-fluorophenyl)benzenecarbothioamide
PubChem CID14545492
Molecular FormulaC13H9BrFNS
Molecular Weight310.19 g/mol
Exact Mass308.96
IUPAC NameN-(2-bromo-5-fluorophenyl)benzenecarbothioamide
SMILESFc1ccc(Br)c(NC(=S)c2ccccc2)c1
InChIInChI=1S/C13H9BrFNS/c14-11-7-6-10(15)8-12(11)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)
InChIKeyVEOFZCVYZZSRQW-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-5-fluorophenyl)urea
CID 99639427
1-(2-bromo-5-fluorophenyl)-3-ethylthiourea
CID 103750583
1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea
CID 103750581
N-(2-bromo-4-methylphenyl)benzenecarbothioamide
CID 102044328
N-(2-bromo-5-fluorophenyl)-3-chlorobenzamide
CID 103753469
N-(2-bromo-5-fluorophenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106703873
N-(2-bromo-5-fluorophenyl)-2-cyanoacetamide
CID 83317310
1-(2,5-difluorophenyl)-3-phenylthiourea
CID 17263148
3-(2-bromo-5-fluorophenyl)-1,1-dimethylurea
CID 103755890
N-(2-bromo-5-fluorophenyl)-3-[(E)-N'-hydroxycarbamimidoyl]benzamide
CID 107637415
N-(2-bromo-5-fluorophenyl)-2-(trifluoromethyl)benzamide
CID 103753432
2-(2-aminophenyl)-N-(2-bromo-5-fluorophenyl)acetamide
CID 103832912

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-fluorophenyl)benzenecarbothioamide?
The IUPAC name of N-(2-bromo-5-fluorophenyl)benzenecarbothioamide (CID 14545492) is N-(2-bromo-5-fluorophenyl)benzenecarbothioamide.
What is the SMILES notation for N-(2-bromo-5-fluorophenyl)benzenecarbothioamide?
The canonical SMILES for N-(2-bromo-5-fluorophenyl)benzenecarbothioamide is Fc1ccc(Br)c(NC(=S)c2ccccc2)c1.
What is the InChIKey of N-(2-bromo-5-fluorophenyl)benzenecarbothioamide?
The InChIKey is VEOFZCVYZZSRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNS/c14-11-7-6-10(15)8-12(11)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17).
What are the key properties of N-(2-bromo-5-fluorophenyl)benzenecarbothioamide?
N-(2-bromo-5-fluorophenyl)benzenecarbothioamide has a molecular weight of 310.19 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-fluorophenyl)benzenecarbothioamide is sourced from PubChem (CID 14545492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).