3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide

C17H13FN2OS — CID 171077473

IUPAC3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide
SMILESC=Cc1c(Oc2cccc(C(N)=S)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C17H13FN2OS/c1-2-12-13-6-7-20-15(13)9-14(18)16(12)21-11-5-3-4-10(8-11)17(19)22/h2-9,20H,1H2,(H2,19,22)
InChIKeyQMAZORFCCWXIMC-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.38
Rot. Bonds4

About 3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide

3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide (PubChem CID 171077473) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide
PubChem CID171077473
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Name3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide
SMILESC=Cc1c(Oc2cccc(C(N)=S)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C17H13FN2OS/c1-2-12-13-6-7-20-15(13)9-14(18)16(12)21-11-5-3-4-10(8-11)17(19)22/h2-9,20H,1H2,(H2,19,22)
InChIKeyQMAZORFCCWXIMC-UHFFFAOYSA-N
XLogP4.38
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorobenzamide
CID 171077936
3-[[6-fluoro-4-(1,3-thiazol-2-yl)-1H-indol-5-yl]oxy]benzenecarboximidamide
CID 167504756
5-[[4-(2-ethoxyethenyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorobenzenecarboximidamide
CID 167504458
2-fluoro-5-[(6-fluoro-4-prop-2-enyl-1H-indol-5-yl)oxy]benzonitrile
CID 171078040
3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 81264858
benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate
CID 171771355
3-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22686177
3-cycloheptyloxybenzenecarbothioamide
CID 82927368
2-fluoro-5-[[6-fluoro-4-(2-hydroxyethyl)-1H-indol-5-yl]oxy]benzonitrile
CID 171078652
methyl 3-[4-(3-bromophenyl)-4-[2-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]pentoxy]-2,2-dimethylpropanoate
CID 171078475
3-(2,3-dihydroxypropoxy)benzenecarbothioamide
CID 82849718
5-(3-bromo-4-fluorophenoxy)-6-fluoro-4-methyl-1H-indole
CID 167505847

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide?
The IUPAC name of 3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide (CID 171077473) is 3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide?
The canonical SMILES for 3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide is C=Cc1c(Oc2cccc(C(N)=S)c2)c(F)cc2[nH]ccc12.
What is the InChIKey of 3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide?
The InChIKey is QMAZORFCCWXIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2OS/c1-2-12-13-6-7-20-15(13)9-14(18)16(12)21-11-5-3-4-10(8-11)17(19)22/h2-9,20H,1H2,(H2,19,22).
What are the key properties of 3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide?
3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide has a molecular weight of 312.37 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]benzenecarbothioamide is sourced from PubChem (CID 171077473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).