3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide

C15H13ClFNOS — CID 107115991

IUPAC3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(COCc2ccccc2Cl)c1F
InChIInChI=1S/C15H13ClFNOS/c16-13-7-2-1-4-10(13)8-19-9-11-5-3-6-12(14(11)17)15(18)20/h1-7H,8-9H2,(H2,18,20)
InChIKeyBBASJAYOMOHSJI-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.83
Rot. Bonds5

About 3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide

3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115991) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide
PubChem CID107115991
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC Name3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(COCc2ccccc2Cl)c1F
InChIInChI=1S/C15H13ClFNOS/c16-13-7-2-1-4-10(13)8-19-9-11-5-3-6-12(14(11)17)15(18)20/h1-7H,8-9H2,(H2,18,20)
InChIKeyBBASJAYOMOHSJI-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
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

3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116084
3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
CID 107116055
3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116075
3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide
CID 107115985
2-chlorobenzenecarbothioamide
CID 139147259
3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide
CID 107116184
2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide
CID 107116175
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116034
5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
CID 102855956
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide
CID 43368486
3-[(2-chlorophenoxy)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117566

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide (CID 107115991) is 3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide is NC(=S)c1cccc(COCc2ccccc2Cl)c1F.
What is the InChIKey of 3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide?
The InChIKey is BBASJAYOMOHSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNOS/c16-13-7-2-1-4-10(13)8-19-9-11-5-3-6-12(14(11)17)15(18)20/h1-7H,8-9H2,(H2,18,20).
What are the key properties of 3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide?
3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide has a molecular weight of 309.79 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).