3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide

C14H10Cl2FNOS — CID 107116084

IUPAC3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(COc2cc(Cl)cc(Cl)c2)c1F
InChIInChI=1S/C14H10Cl2FNOS/c15-9-4-10(16)6-11(5-9)19-7-8-2-1-3-12(13(8)17)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyNVYABJXVSPSZCQ-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.35
Rot. Bonds4

About 3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide

3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107116084) has the molecular formula C14H10Cl2FNOS and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107116084
Molecular FormulaC14H10Cl2FNOS
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(COc2cc(Cl)cc(Cl)c2)c1F
InChIInChI=1S/C14H10Cl2FNOS/c15-9-4-10(16)6-11(5-9)19-7-8-2-1-3-12(13(8)17)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyNVYABJXVSPSZCQ-UHFFFAOYSA-N
XLogP4.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.35
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-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116140
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116034
3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116075
2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
CID 62783746
3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide
CID 107115991
2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292817
3-[(5-chloro-3-pyridinyl)oxymethyl]-2-fluorobenzenecarboximidamide
CID 107118213
3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116051
3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide
CID 107115985
5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
CID 102855956
4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide
CID 43621951
2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide
CID 107116175

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide (CID 107116084) is 3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide is NC(=S)c1cccc(COc2cc(Cl)cc(Cl)c2)c1F.
What is the InChIKey of 3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is NVYABJXVSPSZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNOS/c15-9-4-10(16)6-11(5-9)19-7-8-2-1-3-12(13(8)17)14(18)20/h1-6H,7H2,(H2,18,20).
What are the key properties of 3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 330.21 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107116084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).