3-[(2-fluorophenoxy)methyl]benzenecarbothioamide

C14H12FNOS — CID 24707271

IUPAC3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COc2ccccc2F)c1
InChIInChI=1S/C14H12FNOS/c15-12-6-1-2-7-13(12)17-9-10-4-3-5-11(8-10)14(16)18/h1-8H,9H2,(H2,16,18)
InChIKeyBSHPNBLJGMLXRW-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.04
Rot. Bonds4

About 3-[(2-fluorophenoxy)methyl]benzenecarbothioamide

3-[(2-fluorophenoxy)methyl]benzenecarbothioamide (PubChem CID 24707271) has the molecular formula C14H12FNOS and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[(2-fluorophenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
PubChem CID24707271
Molecular FormulaC14H12FNOS
Molecular Weight261.32 g/mol
Exact Mass261.06
IUPAC Name3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COc2ccccc2F)c1
InChIInChI=1S/C14H12FNOS/c15-12-6-1-2-7-13(12)17-9-10-4-3-5-11(8-10)14(16)18/h1-8H,9H2,(H2,16,18)
InChIKeyBSHPNBLJGMLXRW-UHFFFAOYSA-N
XLogP3.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.04
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-[(2-fluorophenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 74312754
3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
CID 24694639
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712511
3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide
CID 43554777
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
CID 60801950
3-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22686177
3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide
CID 107743137
3-[(2,4-difluorophenoxy)methyl]benzenecarboximidamide
CID 24704765
1,2-difluoro-4-[(2-fluorophenoxy)methyl]benzene
CID 78846462
3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 29005520
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
CID 43658041

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(2-fluorophenoxy)methyl]benzenecarbothioamide (CID 24707271) is 3-[(2-fluorophenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2-fluorophenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2-fluorophenoxy)methyl]benzenecarbothioamide is NC(=S)c1cccc(COc2ccccc2F)c1.
What is the InChIKey of 3-[(2-fluorophenoxy)methyl]benzenecarbothioamide?
The InChIKey is BSHPNBLJGMLXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNOS/c15-12-6-1-2-7-13(12)17-9-10-4-3-5-11(8-10)14(16)18/h1-8H,9H2,(H2,16,18).
What are the key properties of 3-[(2-fluorophenoxy)methyl]benzenecarbothioamide?
3-[(2-fluorophenoxy)methyl]benzenecarbothioamide has a molecular weight of 261.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 24707271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).