5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide

C14H10Br2FNOS — CID 83145817

IUPAC5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCc1cc(F)cc(Br)c1
InChIInChI=1S/C14H10Br2FNOS/c15-9-1-2-13(12(6-9)14(18)20)19-7-8-3-10(16)5-11(17)4-8/h1-6H,7H2,(H2,18,20)
InChIKeyJRWIWIMGIRELFU-UHFFFAOYSA-N
MW419.11 g/mol
LogP4.56
Rot. Bonds4

About 5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide

5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide (PubChem CID 83145817) has the molecular formula C14H10Br2FNOS and a molecular weight of 419.11 g/mol. Its IUPAC name is 5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide
PubChem CID83145817
Molecular FormulaC14H10Br2FNOS
Molecular Weight419.11 g/mol
Exact Mass416.88
IUPAC Name5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCc1cc(F)cc(Br)c1
InChIInChI=1S/C14H10Br2FNOS/c15-9-1-2-13(12(6-9)14(18)20)19-7-8-3-10(16)5-11(17)4-8/h1-6H,7H2,(H2,18,20)
InChIKeyJRWIWIMGIRELFU-UHFFFAOYSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.11
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665739
5-amino-2-[(3-bromo-5-fluorophenyl)methoxy]benzamide
CID 106956179
[5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]phenyl]methanol
CID 79705698
1-[4-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]phenyl]ethanone
CID 102948099
5-[(4-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 65344049
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
[3-[(3-bromo-5-fluorophenyl)methoxy]-4-methoxyphenyl]methanamine
CID 79705064
2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarboximidamide
CID 79706034
5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 114672512
5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide
CID 83146034
5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
CID 102855956
5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879958

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide (CID 83145817) is 5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1OCc1cc(F)cc(Br)c1.
What is the InChIKey of 5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide?
The InChIKey is JRWIWIMGIRELFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2FNOS/c15-9-1-2-13(12(6-9)14(18)20)19-7-8-3-10(16)5-11(17)4-8/h1-6H,7H2,(H2,18,20).
What are the key properties of 5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide?
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide has a molecular weight of 419.11 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 83145817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).