2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide

C14H9Cl3FNOS — CID 107879842

IUPAC2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(COc2c(Cl)cc(Cl)cc2Cl)ccc1F
InChIInChI=1S/C14H9Cl3FNOS/c15-8-4-10(16)13(11(17)5-8)20-6-7-1-2-12(18)9(3-7)14(19)21/h1-5H,6H2,(H2,19,21)
InChIKeyVDRAUBNNXGWHME-UHFFFAOYSA-N
MW364.66 g/mol
LogP5.00
Rot. Bonds4

About 2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide

2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide (PubChem CID 107879842) has the molecular formula C14H9Cl3FNOS and a molecular weight of 364.66 g/mol. Its IUPAC name is 2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
PubChem CID107879842
Molecular FormulaC14H9Cl3FNOS
Molecular Weight364.66 g/mol
Exact Mass362.95
IUPAC Name2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(COc2c(Cl)cc(Cl)cc2Cl)ccc1F
InChIInChI=1S/C14H9Cl3FNOS/c15-8-4-10(16)13(11(17)5-8)20-6-7-1-2-12(18)9(3-7)14(19)21/h1-5H,6H2,(H2,19,21)
InChIKeyVDRAUBNNXGWHME-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879803
5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879818
3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 29005520
5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879742
5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879958
5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879747
[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanamine
CID 22688679
[3,5-dichloro-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methanamine
CID 103037818
5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 81264859
5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzenecarbothioamide
CID 20991923
5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide
CID 107879930
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide
CID 22679888

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide (CID 107879842) is 2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide is NC(=S)c1cc(COc2c(Cl)cc(Cl)cc2Cl)ccc1F.
What is the InChIKey of 2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide?
The InChIKey is VDRAUBNNXGWHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3FNOS/c15-8-4-10(16)13(11(17)5-8)20-6-7-1-2-12(18)9(3-7)14(19)21/h1-5H,6H2,(H2,19,21).
What are the key properties of 2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide?
2-fluoro-5-[(2,4,6-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 2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 107879842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).