4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide

C14H10BrClFNOS — CID 102724336

IUPAC4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2ccc(F)cc2Br)cc1Cl
InChIInChI=1S/C14H10BrClFNOS/c15-12-5-9(17)2-1-8(12)7-19-10-3-4-11(14(18)20)13(16)6-10/h1-6H,7H2,(H2,18,20)
InChIKeyZXZDVXKWPJDKQM-UHFFFAOYSA-N
MW374.66 g/mol
LogP4.45
Rot. Bonds4

About 4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide

4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide (PubChem CID 102724336) has the molecular formula C14H10BrClFNOS and a molecular weight of 374.66 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
PubChem CID102724336
Molecular FormulaC14H10BrClFNOS
Molecular Weight374.66 g/mol
Exact Mass372.93
IUPAC Name4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2ccc(F)cc2Br)cc1Cl
InChIInChI=1S/C14H10BrClFNOS/c15-12-5-9(17)2-1-8(12)7-19-10-3-4-11(14(18)20)13(16)6-10/h1-6H,7H2,(H2,18,20)
InChIKeyZXZDVXKWPJDKQM-UHFFFAOYSA-N
XLogP4.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 54.45
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-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 106264054
2-bromo-1-[(4-chlorophenoxy)methyl]-4-fluorobenzene
CID 63457531
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724204
2-chloro-4-fluorobenzenecarbothioamide
CID 46779076
4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide
CID 64765996
2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292817
2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
CID 102724350
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
2-chloro-4-[(4-fluoro-2-methylphenyl)methoxy]benzenecarboximidamide
CID 102724621
2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
CID 62948650
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
CID 62947645

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide?
The IUPAC name of 4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide (CID 102724336) is 4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide?
The canonical SMILES for 4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide is NC(=S)c1ccc(OCc2ccc(F)cc2Br)cc1Cl.
What is the InChIKey of 4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide?
The InChIKey is ZXZDVXKWPJDKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNOS/c15-12-5-9(17)2-1-8(12)7-19-10-3-4-11(14(18)20)13(16)6-10/h1-6H,7H2,(H2,18,20).
What are the key properties of 4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide?
4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide has a molecular weight of 374.66 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide is sourced from PubChem (CID 102724336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).