4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide

C14H9Br3FNOS — CID 64765996

IUPAC4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1COc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C14H9Br3FNOS/c15-8-4-11(16)13(12(17)5-8)20-6-7-3-9(18)1-2-10(7)14(19)21/h1-5H,6H2,(H2,19,21)
InChIKeyZMCWOLZMJPETKW-UHFFFAOYSA-N
MW498.01 g/mol
LogP5.33
Rot. Bonds4

About 4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide

4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide (PubChem CID 64765996) has the molecular formula C14H9Br3FNOS and a molecular weight of 498.01 g/mol. Its IUPAC name is 4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide
PubChem CID64765996
Molecular FormulaC14H9Br3FNOS
Molecular Weight498.01 g/mol
Exact Mass494.79
IUPAC Name4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1COc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C14H9Br3FNOS/c15-8-4-11(16)13(12(17)5-8)20-6-7-3-9(18)1-2-10(7)14(19)21/h1-5H,6H2,(H2,19,21)
InChIKeyZMCWOLZMJPETKW-UHFFFAOYSA-N
XLogP5.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.01
LogP ≤ 55.33
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-fluoro-2-(methoxymethyl)benzenecarbothioamide
CID 64765248
2-[(2,4-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764509
2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764513
4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724336
2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764888
4-fluoro-2-(propoxymethyl)benzenecarbothioamide
CID 64763604
2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 107098447
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide
CID 82826599
3-amino-2-[(2-bromo-4-fluorophenyl)methoxy]benzamide
CID 107873441
2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
CID 62783746

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide (CID 64765996) is 4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide is NC(=S)c1ccc(F)cc1COc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide?
The InChIKey is ZMCWOLZMJPETKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3FNOS/c15-8-4-11(16)13(12(17)5-8)20-6-7-3-9(18)1-2-10(7)14(19)21/h1-5H,6H2,(H2,19,21).
What are the key properties of 4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide?
4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide has a molecular weight of 498.01 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 64765996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).