2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide

C14H11ClFNOS — CID 63292817

IUPAC2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COc1cccc(Cl)c1
InChIInChI=1S/C14H11ClFNOS/c15-10-2-1-3-12(6-10)18-8-9-4-5-11(16)7-13(9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyLPCPUZBGLPMCBX-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.69
Rot. Bonds4

About 2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide

2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide (PubChem CID 63292817) has the molecular formula C14H11ClFNOS and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
PubChem CID63292817
Molecular FormulaC14H11ClFNOS
Molecular Weight295.77 g/mol
Exact Mass295.02
IUPAC Name2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COc1cccc(Cl)c1
InChIInChI=1S/C14H11ClFNOS/c15-10-2-1-3-12(6-10)18-8-9-4-5-11(16)7-13(9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyLPCPUZBGLPMCBX-UHFFFAOYSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide (CID 63292817) is 2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1COc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is LPCPUZBGLPMCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNOS/c15-10-2-1-3-12(6-10)18-8-9-4-5-11(16)7-13(9)14(17)19/h1-7H,8H2,(H2,17,19).
What are the key properties of 2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 295.77 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63292817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).