3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide

C14H10ClF2NOS — CID 82716641

IUPAC3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)cc(COc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C14H10ClF2NOS/c15-12-2-1-11(6-13(12)17)19-7-8-3-9(14(18)20)5-10(16)4-8/h1-6H,7H2,(H2,18,20)
InChIKeyXBCGNFFXDZONNZ-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.83
Rot. Bonds4

About 3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide

3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide (PubChem CID 82716641) has the molecular formula C14H10ClF2NOS and a molecular weight of 313.76 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
PubChem CID82716641
Molecular FormulaC14H10ClF2NOS
Molecular Weight313.76 g/mol
Exact Mass313.01
IUPAC Name3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)cc(COc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C14H10ClF2NOS/c15-12-2-1-11(6-13(12)17)19-7-8-3-9(14(18)20)5-10(16)4-8/h1-6H,7H2,(H2,18,20)
InChIKeyXBCGNFFXDZONNZ-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.83
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-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 82718053
3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide
CID 43554777
2-chloro-4-[(4-chloro-3-fluorophenyl)methoxy]aniline
CID 107878038
3-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22686177
1-[4-[(4-chloro-3-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 82727211
magnesium;1-chloro-2-fluoro-4-(phenylmethoxy)benzene;bromide
CID 91656484
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
2-bromo-4-[(4-chloro-3-fluorophenoxy)methyl]-1-methoxybenzene
CID 82716215
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
3-[4-[(4-chloro-3-fluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 82717242
3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 107169335
2-chloro-6-[(4-chloro-3-fluorophenyl)methoxy]benzenecarbothioamide
CID 107881174

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide (CID 82716641) is 3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)cc(COc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is XBCGNFFXDZONNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NOS/c15-12-2-1-11(6-13(12)17)19-7-8-3-9(14(18)20)5-10(16)4-8/h1-6H,7H2,(H2,18,20).
What are the key properties of 3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 313.76 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 82716641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).