4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide

C14H10BrF2NOS — CID 107665739

IUPAC4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C14H10BrF2NOS/c15-10-3-8(4-11(16)6-10)7-19-13-2-1-9(14(18)20)5-12(13)17/h1-6H,7H2,(H2,18,20)
InChIKeyQQFRKLMFWHHSBO-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.94
Rot. Bonds4

About 4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide

4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide (PubChem CID 107665739) has the molecular formula C14H10BrF2NOS and a molecular weight of 358.21 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide
PubChem CID107665739
Molecular FormulaC14H10BrF2NOS
Molecular Weight358.21 g/mol
Exact Mass356.96
IUPAC Name4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C14H10BrF2NOS/c15-10-3-8(4-11(16)6-10)7-19-13-2-1-9(14(18)20)5-12(13)17/h1-6H,7H2,(H2,18,20)
InChIKeyQQFRKLMFWHHSBO-UHFFFAOYSA-N
XLogP3.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.94
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

5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 83145817
4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665954
5-amino-2-[(3-bromo-5-fluorophenyl)methoxy]benzamide
CID 106956179
3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid
CID 79706770
3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646487
1-bromo-3-[(2,4-dichlorophenoxy)methyl]-5-fluorobenzene
CID 79701275
3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide
CID 107665785
3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide
CID 82827382
1-[4-[(3-bromo-5-fluorophenyl)methoxy]-3-methoxyphenyl]ethanone
CID 79671185
[5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]phenyl]methanol
CID 79705698
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
[3-[(3-bromo-5-fluorophenyl)methoxy]-4-methoxyphenyl]methanamine
CID 79705064

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide (CID 107665739) is 4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(OCc2cc(F)cc(Br)c2)c(F)c1.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide?
The InChIKey is QQFRKLMFWHHSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NOS/c15-10-3-8(4-11(16)6-10)7-19-13-2-1-9(14(18)20)5-12(13)17/h1-6H,7H2,(H2,18,20).
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide?
4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide has a molecular weight of 358.21 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107665739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).