1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea

C21H15FN4OS — CID 171043056

IUPAC1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea
SMILESO=C(c1cccc(F)c1)n1ccc2cc(NC(=S)Nc3cccnc3)ccc21
InChIInChI=1S/C21H15FN4OS/c22-16-4-1-3-15(11-16)20(27)26-10-8-14-12-17(6-7-19(14)26)24-21(28)25-18-5-2-9-23-13-18/h1-13H,(H2,24,25,28)
InChIKeyOWDGPOBKDOJNQX-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.67
Rot. Bonds3

About 1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea

1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea (PubChem CID 171043056) has the molecular formula C21H15FN4OS and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea
PubChem CID171043056
Molecular FormulaC21H15FN4OS
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea
SMILESO=C(c1cccc(F)c1)n1ccc2cc(NC(=S)Nc3cccnc3)ccc21
InChIInChI=1S/C21H15FN4OS/c22-16-4-1-3-15(11-16)20(27)26-10-8-14-12-17(6-7-19(14)26)24-21(28)25-18-5-2-9-23-13-18/h1-13H,(H2,24,25,28)
InChIKeyOWDGPOBKDOJNQX-UHFFFAOYSA-N
XLogP4.67
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea (CID 171043056) is 1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea is O=C(c1cccc(F)c1)n1ccc2cc(NC(=S)Nc3cccnc3)ccc21.
What is the InChIKey of 1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea?
The InChIKey is OWDGPOBKDOJNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4OS/c22-16-4-1-3-15(11-16)20(27)26-10-8-14-12-17(6-7-19(14)26)24-21(28)25-18-5-2-9-23-13-18/h1-13H,(H2,24,25,28).
What are the key properties of 1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea?
1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea has a molecular weight of 390.44 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorobenzoyl)indol-5-yl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 171043056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).