4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide

C14H9Cl3FNOS — CID 28552040

IUPAC4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(COc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C14H9Cl3FNOS/c15-9-4-11(17)13(5-10(9)16)20-6-8-3-7(14(19)21)1-2-12(8)18/h1-5H,6H2,(H2,19,21)
InChIKeyJCYFYQZUBRZEQK-UHFFFAOYSA-N
MW364.66 g/mol
LogP5.00
Rot. Bonds4

About 4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide

4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide (PubChem CID 28552040) has the molecular formula C14H9Cl3FNOS and a molecular weight of 364.66 g/mol. Its IUPAC name is 4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
PubChem CID28552040
Molecular FormulaC14H9Cl3FNOS
Molecular Weight364.66 g/mol
Exact Mass362.95
IUPAC Name4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(COc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C14H9Cl3FNOS/c15-9-4-11(17)13(5-10(9)16)20-6-8-3-7(14(19)21)1-2-12(8)18/h1-5H,6H2,(H2,19,21)
InChIKeyJCYFYQZUBRZEQK-UHFFFAOYSA-N
XLogP5.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.66
LogP ≤ 55.00
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

3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
CID 102981854
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid
CID 107654987
3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 20991411
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
CID 102616116
4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
CID 24691917

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide (CID 28552040) is 4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide is NC(=S)c1ccc(F)c(COc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide?
The InChIKey is JCYFYQZUBRZEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3FNOS/c15-9-4-11(17)13(5-10(9)16)20-6-8-3-7(14(19)21)1-2-12(8)18/h1-5H,6H2,(H2,19,21).
What are the key properties of 4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide?
4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide has a molecular weight of 364.66 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 28552040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).