4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide

C15H13ClFNO2S — CID 82718053

IUPAC4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCOc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C15H13ClFNO2S/c16-13-6-5-12(9-14(13)17)20-8-7-19-11-3-1-10(2-4-11)15(18)21/h1-6,9H,7-8H2,(H2,18,21)
InChIKeySIFZFJBKVNKCID-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.57
Rot. Bonds6

About 4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide

4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide (PubChem CID 82718053) has the molecular formula C15H13ClFNO2S and a molecular weight of 325.79 g/mol. Its IUPAC name is 4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide
PubChem CID82718053
Molecular FormulaC15H13ClFNO2S
Molecular Weight325.79 g/mol
Exact Mass325.03
IUPAC Name4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCOc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C15H13ClFNO2S/c16-13-6-5-12(9-14(13)17)20-8-7-19-11-3-1-10(2-4-11)15(18)21/h1-6,9H,7-8H2,(H2,18,21)
InChIKeySIFZFJBKVNKCID-UHFFFAOYSA-N
XLogP3.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20988326
3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 82716641
4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide
CID 60801267
4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 63269646
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
4-[2-(2-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 43290949
4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide
CID 43291028
3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 107169335
1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene
CID 82727729
4-[2-(3-chloro-4-fluorophenoxy)ethoxy]benzenecarboximidamide
CID 63880209
1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide (CID 82718053) is 4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide is NC(=S)c1ccc(OCCOc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is SIFZFJBKVNKCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2S/c16-13-6-5-12(9-14(13)17)20-8-7-19-11-3-1-10(2-4-11)15(18)21/h1-6,9H,7-8H2,(H2,18,21).
What are the key properties of 4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide?
4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 325.79 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 82718053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).