4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide

C15H13FN2S — CID 43657805

IUPAC4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCc3ccccc32)c(F)c1
InChIInChI=1S/C15H13FN2S/c16-12-9-11(15(17)19)5-6-14(12)18-8-7-10-3-1-2-4-13(10)18/h1-6,9H,7-8H2,(H2,17,19)
InChIKeyNCRZQJOZJAYPLF-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.15
Rot. Bonds2

About 4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide

4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide (PubChem CID 43657805) has the molecular formula C15H13FN2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide
PubChem CID43657805
Molecular FormulaC15H13FN2S
Molecular Weight272.35 g/mol
Exact Mass272.08
IUPAC Name4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCc3ccccc32)c(F)c1
InChIInChI=1S/C15H13FN2S/c16-12-9-11(15(17)19)5-6-14(12)18-8-7-10-3-1-2-4-13(10)18/h1-6,9H,7-8H2,(H2,17,19)
InChIKeyNCRZQJOZJAYPLF-UHFFFAOYSA-N
XLogP3.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide (CID 43657805) is 4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(N2CCc3ccccc32)c(F)c1.
What is the InChIKey of 4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide?
The InChIKey is NCRZQJOZJAYPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2S/c16-12-9-11(15(17)19)5-6-14(12)18-8-7-10-3-1-2-4-13(10)18/h1-6,9H,7-8H2,(H2,17,19).
What are the key properties of 4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide?
4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide has a molecular weight of 272.35 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43657805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).