2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide

C15H13ClFNOS — CID 114849176

IUPAC2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(OCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C15H13ClFNOS/c16-12-4-3-11(14(17)8-12)9-19-13-5-1-10(2-6-13)7-15(18)20/h1-6,8H,7,9H2,(H2,18,20)
InChIKeyOBHFADGUVNSKLS-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.89
Rot. Bonds5

About 2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide

2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide (PubChem CID 114849176) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide
PubChem CID114849176
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC Name2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(OCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C15H13ClFNOS/c16-12-4-3-11(14(17)8-12)9-19-13-5-1-10(2-6-13)7-15(18)20/h1-6,8H,7,9H2,(H2,18,20)
InChIKeyOBHFADGUVNSKLS-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.89
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-[4-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]ethanethioamide
CID 102876786
2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-N'-hydroxyethanimidamide
CID 114849592
4-chloro-1-[(4-ethylphenoxy)methyl]-2-fluorobenzene
CID 114860237
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774
(1R)-1-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanol
CID 104980144
N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine
CID 117097512
(1R)-1-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 104980107
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 114847795
N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine
CID 117097753
2-(4-phenylmethoxyphenyl)ethanethioamide
CID 24702892
2-(3-chloro-4-fluorophenyl)ethanethioamide
CID 82671537

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide (CID 114849176) is 2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide is NC(=S)Cc1ccc(OCc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide?
The InChIKey is OBHFADGUVNSKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNOS/c16-12-4-3-11(14(17)8-12)9-19-13-5-1-10(2-6-13)7-15(18)20/h1-6,8H,7,9H2,(H2,18,20).
What are the key properties of 2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide?
2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide has a molecular weight of 309.79 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide is sourced from PubChem (CID 114849176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).