4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide

C14H9BrClF2NOS — CID 106264054

IUPAC4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2c(F)ccc(Br)c2F)cc1Cl
InChIInChI=1S/C14H9BrClF2NOS/c15-10-3-4-12(17)9(13(10)18)6-20-7-1-2-8(14(19)21)11(16)5-7/h1-5H,6H2,(H2,19,21)
InChIKeySIJNNCQWXJFHNW-UHFFFAOYSA-N
MW392.65 g/mol
LogP4.59
Rot. Bonds4

About 4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide

4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide (PubChem CID 106264054) has the molecular formula C14H9BrClF2NOS and a molecular weight of 392.65 g/mol. Its IUPAC name is 4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
PubChem CID106264054
Molecular FormulaC14H9BrClF2NOS
Molecular Weight392.65 g/mol
Exact Mass390.92
IUPAC Name4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2c(F)ccc(Br)c2F)cc1Cl
InChIInChI=1S/C14H9BrClF2NOS/c15-10-3-4-12(17)9(13(10)18)6-20-7-1-2-8(14(19)21)11(16)5-7/h1-5H,6H2,(H2,19,21)
InChIKeySIJNNCQWXJFHNW-UHFFFAOYSA-N
XLogP4.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.65
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
CID 102724350
1-bromo-3-[(3,4-dichlorophenoxy)methyl]-2,4-difluorobenzene
CID 106269934
4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724336
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
1-bromo-2,4-difluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzene
CID 106269847
2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline
CID 106262854
3-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116140
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724204
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196
2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
CID 115505541
5-amino-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzamide
CID 106264677
2-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanol
CID 106264542

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide?
The IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide (CID 106264054) is 4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide?
The canonical SMILES for 4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide is NC(=S)c1ccc(OCc2c(F)ccc(Br)c2F)cc1Cl.
What is the InChIKey of 4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide?
The InChIKey is SIJNNCQWXJFHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF2NOS/c15-10-3-4-12(17)9(13(10)18)6-20-7-1-2-8(14(19)21)11(16)5-7/h1-5H,6H2,(H2,19,21).
What are the key properties of 4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide?
4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide has a molecular weight of 392.65 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide is sourced from PubChem (CID 106264054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).