4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide

C15H13BrFNOS — CID 28549214

IUPAC4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
SMILESCc1ccc(OCc2ccc(C(N)=S)cc2F)c(Br)c1
InChIInChI=1S/C15H13BrFNOS/c1-9-2-5-14(12(16)6-9)19-8-11-4-3-10(15(18)20)7-13(11)17/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyDRKIOWBQFJVNCZ-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.11
Rot. Bonds4

About 4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide

4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide (PubChem CID 28549214) has the molecular formula C15H13BrFNOS and a molecular weight of 354.24 g/mol. Its IUPAC name is 4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
PubChem CID28549214
Molecular FormulaC15H13BrFNOS
Molecular Weight354.24 g/mol
Exact Mass352.99
IUPAC Name4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
SMILESCc1ccc(OCc2ccc(C(N)=S)cc2F)c(Br)c1
InChIInChI=1S/C15H13BrFNOS/c1-9-2-5-14(12(16)6-9)19-8-11-4-3-10(15(18)20)7-13(11)17/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyDRKIOWBQFJVNCZ-UHFFFAOYSA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.11
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-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 82804196
3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide
CID 63647473
3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide
CID 107665785
3-bromo-4-[(2-bromo-4-methylphenoxy)methyl]benzohydrazide
CID 102774379
4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 43554779
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665954
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide (CID 28549214) is 4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide is Cc1ccc(OCc2ccc(C(N)=S)cc2F)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is DRKIOWBQFJVNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNOS/c1-9-2-5-14(12(16)6-9)19-8-11-4-3-10(15(18)20)7-13(11)17/h2-7H,8H2,1H3,(H2,18,20).
What are the key properties of 4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide?
4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 354.24 g/mol, XLogP of 4.11, 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-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 28549214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).