3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide

C15H13ClFNOS — CID 107116075

IUPAC3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESCc1ccc(Cl)c(OCc2cccc(C(N)=S)c2F)c1
InChIInChI=1S/C15H13ClFNOS/c1-9-5-6-12(16)13(7-9)19-8-10-3-2-4-11(14(10)17)15(18)20/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyVPSWVVNNNHERJS-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.00
Rot. Bonds4

About 3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide

3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107116075) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107116075
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC Name3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESCc1ccc(Cl)c(OCc2cccc(C(N)=S)c2F)c1
InChIInChI=1S/C15H13ClFNOS/c1-9-5-6-12(16)13(7-9)19-8-10-3-2-4-11(14(10)17)15(18)20/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyVPSWVVNNNHERJS-UHFFFAOYSA-N
XLogP4.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.00
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

2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 55104289
3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116084
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 107117672
5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
CID 102855956
3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116051
3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide
CID 107115991
3-[(2-chloro-5-methylphenoxy)methyl]-2-methylaniline
CID 43509419
2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 106863550
2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylaniline
CID 102855353
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116034
3-[(2-chlorophenoxy)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117566
[3-[(2,5-dimethylphenoxy)methyl]-2-fluorophenyl]methanamine
CID 107114032

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide (CID 107116075) is 3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide is Cc1ccc(Cl)c(OCc2cccc(C(N)=S)c2F)c1.
What is the InChIKey of 3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is VPSWVVNNNHERJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNOS/c1-9-5-6-12(16)13(7-9)19-8-10-3-2-4-11(14(10)17)15(18)20/h2-7H,8H2,1H3,(H2,18,20).
What are the key properties of 3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 309.79 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107116075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).