3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide

C14H11ClFNOS — CID 102666491

IUPAC3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(COc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C14H11ClFNOS/c15-13-6-9(14(17)19)4-5-10(13)8-18-12-3-1-2-11(16)7-12/h1-7H,8H2,(H2,17,19)
InChIKeyHJNCBMOILHFYFY-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.69
Rot. Bonds4

About 3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide

3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide (PubChem CID 102666491) has the molecular formula C14H11ClFNOS and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide
PubChem CID102666491
Molecular FormulaC14H11ClFNOS
Molecular Weight295.77 g/mol
Exact Mass295.02
IUPAC Name3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(COc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C14H11ClFNOS/c15-13-6-9(14(17)19)4-5-10(13)8-18-12-3-1-2-11(16)7-12/h1-7H,8H2,(H2,17,19)
InChIKeyHJNCBMOILHFYFY-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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Related Compounds

3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide
CID 102666583
3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 107169335
2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292817
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide
CID 43291028
3-amino-4-[(3-fluorophenoxy)methyl]benzamide
CID 43376530
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
4-[(3-fluorophenoxy)methyl]-3-methylbenzamide
CID 114486229
2-[(2-chloro-4-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 43609343
3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide
CID 102666566
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene
CID 155776367

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide (CID 102666491) is 3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide is NC(=S)c1ccc(COc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide?
The InChIKey is HJNCBMOILHFYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNOS/c15-13-6-9(14(17)19)4-5-10(13)8-18-12-3-1-2-11(16)7-12/h1-7H,8H2,(H2,17,19).
What are the key properties of 3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide?
3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide 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 3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 102666491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).