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

C14H10F3NOS — CID 63290816

IUPAC2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COc1cc(F)cc(F)c1
InChIInChI=1S/C14H10F3NOS/c15-9-2-1-8(13(6-9)14(18)20)7-19-12-4-10(16)3-11(17)5-12/h1-6H,7H2,(H2,18,20)
InChIKeySOCQQVMKWMBEQI-UHFFFAOYSA-N
MW297.30 g/mol
LogP3.32
Rot. Bonds4

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

2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide (PubChem CID 63290816) has the molecular formula C14H10F3NOS and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
PubChem CID63290816
Molecular FormulaC14H10F3NOS
Molecular Weight297.30 g/mol
Exact Mass297.04
IUPAC Name2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COc1cc(F)cc(F)c1
InChIInChI=1S/C14H10F3NOS/c15-9-2-1-8(13(6-9)14(18)20)7-19-12-4-10(16)3-11(17)5-12/h1-6H,7H2,(H2,18,20)
InChIKeySOCQQVMKWMBEQI-UHFFFAOYSA-N
XLogP3.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.32
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

2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
CID 62783746
2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292817
2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide
CID 64602533
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 107098447
2-[(3-bromo-5-fluorophenoxy)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 81314094
2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline
CID 62786342
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276106
2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide
CID 63290600
2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide
CID 82826599
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 82788247
4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724336

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide (CID 63290816) is 2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1COc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is SOCQQVMKWMBEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NOS/c15-9-2-1-8(13(6-9)14(18)20)7-19-12-4-10(16)3-11(17)5-12/h1-6H,7H2,(H2,18,20).
What are the key properties of 2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 297.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63290816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).