5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide

C14H10BrClFNOS — CID 102855956

IUPAC5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCc1cccc(Cl)c1F
InChIInChI=1S/C14H10BrClFNOS/c15-9-4-5-12(10(6-9)14(18)20)19-7-8-2-1-3-11(16)13(8)17/h1-6H,7H2,(H2,18,20)
InChIKeyLPSBOFLFWXJZOJ-UHFFFAOYSA-N
MW374.66 g/mol
LogP4.45
Rot. Bonds4

About 5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide

5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide (PubChem CID 102855956) has the molecular formula C14H10BrClFNOS and a molecular weight of 374.66 g/mol. Its IUPAC name is 5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
PubChem CID102855956
Molecular FormulaC14H10BrClFNOS
Molecular Weight374.66 g/mol
Exact Mass372.93
IUPAC Name5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCc1cccc(Cl)c1F
InChIInChI=1S/C14H10BrClFNOS/c15-9-4-5-12(10(6-9)14(18)20)19-7-8-2-1-3-11(16)13(8)17/h1-6H,7H2,(H2,18,20)
InChIKeyLPSBOFLFWXJZOJ-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

3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116051
1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3-chloro-2-fluorobenzene
CID 102856373
1-[5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 102855714
2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 102855950
3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116075
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
5-bromo-1-[(3-chloro-2-fluorophenyl)methoxy]-2,3-difluorobenzene
CID 107098749
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 83145817
5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 114380891
2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylaniline
CID 102855353
4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851
5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 83135882

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide (CID 102855956) is 5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1OCc1cccc(Cl)c1F.
What is the InChIKey of 5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide?
The InChIKey is LPSBOFLFWXJZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNOS/c15-9-4-5-12(10(6-9)14(18)20)19-7-8-2-1-3-11(16)13(8)17/h1-6H,7H2,(H2,18,20).
What are the key properties of 5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide?
5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide 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 5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 102855956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).