4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide

C16H16FNO2S — CID 43291028

IUPAC4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCCOc2cccc(F)c2)cc1
InChIInChI=1S/C16H16FNO2S/c17-13-3-1-4-15(11-13)20-10-2-9-19-14-7-5-12(6-8-14)16(18)21/h1,3-8,11H,2,9-10H2,(H2,18,21)
InChIKeyUCFHIDWJFMGRAL-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.31
Rot. Bonds7

About 4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide

4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide (PubChem CID 43291028) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide
PubChem CID43291028
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCCOc2cccc(F)c2)cc1
InChIInChI=1S/C16H16FNO2S/c17-13-3-1-4-15(11-13)20-10-2-9-19-14-7-5-12(6-8-14)16(18)21/h1,3-8,11H,2,9-10H2,(H2,18,21)
InChIKeyUCFHIDWJFMGRAL-UHFFFAOYSA-N
XLogP3.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.31
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-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 63269646
2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid
CID 19004356
3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide
CID 102666491
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 82718053
[4-[2-(3-fluorophenoxy)ethoxy]phenyl]methanamine
CID 43254110
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
4-[2-(2-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 43290949
1-(5-bromopentoxy)-3-fluorobenzene
CID 14575315
[3-[3-(4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43254100
4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20988326
3-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22686177

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide?
The IUPAC name of 4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide (CID 43291028) is 4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide?
The canonical SMILES for 4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide is NC(=S)c1ccc(OCCCOc2cccc(F)c2)cc1.
What is the InChIKey of 4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide?
The InChIKey is UCFHIDWJFMGRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c17-13-3-1-4-15(11-13)20-10-2-9-19-14-7-5-12(6-8-14)16(18)21/h1,3-8,11H,2,9-10H2,(H2,18,21).
What are the key properties of 4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide?
4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide has a molecular weight of 305.37 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide is sourced from PubChem (CID 43291028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).