5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide

C16H15ClFNOS — CID 107879803

IUPAC5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESCc1cc(Cl)cc(C)c1OCc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C16H15ClFNOS/c1-9-5-12(17)6-10(2)15(9)20-8-11-3-4-14(18)13(7-11)16(19)21/h3-7H,8H2,1-2H3,(H2,19,21)
InChIKeyMQTOSLDUQHRNIR-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.31
Rot. Bonds4

About 5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide

5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879803) has the molecular formula C16H15ClFNOS and a molecular weight of 323.82 g/mol. Its IUPAC name is 5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879803
Molecular FormulaC16H15ClFNOS
Molecular Weight323.82 g/mol
Exact Mass323.05
IUPAC Name5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESCc1cc(Cl)cc(C)c1OCc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C16H15ClFNOS/c1-9-5-12(17)6-10(2)15(9)20-8-11-3-4-14(18)13(7-11)16(19)21/h3-7H,8H2,1-2H3,(H2,19,21)
InChIKeyMQTOSLDUQHRNIR-UHFFFAOYSA-N
XLogP4.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.31
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

2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 107879842
4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
CID 30052725
5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879747
5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879818
5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879742
2-[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]ethanamine
CID 105350387
5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879958
5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 81264859
4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471912
5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide
CID 107879930
4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 115982909
4-[(2-chloro-6-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65472294

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide (CID 107879803) is 5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide is Cc1cc(Cl)cc(C)c1OCc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is MQTOSLDUQHRNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNOS/c1-9-5-12(17)6-10(2)15(9)20-8-11-3-4-14(18)13(7-11)16(19)21/h3-7H,8H2,1-2H3,(H2,19,21).
What are the key properties of 5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 323.82 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).