5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide

C14H9Br2F2NOS — CID 106264053

IUPAC5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H9Br2F2NOS/c15-7-1-4-12(8(5-7)14(19)21)20-6-9-11(17)3-2-10(16)13(9)18/h1-5H,6H2,(H2,19,21)
InChIKeyJKDQFYCQAKKICG-UHFFFAOYSA-N
MW437.10 g/mol
LogP4.70
Rot. Bonds4

About 5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide

5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide (PubChem CID 106264053) has the molecular formula C14H9Br2F2NOS and a molecular weight of 437.10 g/mol. Its IUPAC name is 5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
PubChem CID106264053
Molecular FormulaC14H9Br2F2NOS
Molecular Weight437.10 g/mol
Exact Mass434.87
IUPAC Name5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H9Br2F2NOS/c15-7-1-4-12(8(5-7)14(19)21)20-6-9-11(17)3-2-10(16)13(9)18/h1-5H,6H2,(H2,19,21)
InChIKeyJKDQFYCQAKKICG-UHFFFAOYSA-N
XLogP4.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.10
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzamide
CID 106264677
4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 106264054
5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 83135882
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 83145817
5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
CID 102855956
1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
CID 106264121
5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
CID 114892303
1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanone
CID 106264072
5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 114672512
5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide
CID 83146034
[3-bromo-4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]methanamine
CID 106262966
5-[(3-bromo-2,6-difluorophenyl)methoxy]-2,4-dimethylaniline
CID 106262856

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide (CID 106264053) is 5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1OCc1c(F)ccc(Br)c1F.
What is the InChIKey of 5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide?
The InChIKey is JKDQFYCQAKKICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2F2NOS/c15-7-1-4-12(8(5-7)14(19)21)20-6-9-11(17)3-2-10(16)13(9)18/h1-5H,6H2,(H2,19,21).
What are the key properties of 5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide?
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide has a molecular weight of 437.10 g/mol, XLogP of 4.70, 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-2,6-difluorophenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 106264053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).