3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol

C17H13FN2S — CID 143556376

IUPAC3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol
SMILESFc1ccc(S)cc1C1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C17H13FN2S/c18-13-8-7-11(21)9-12(13)17-19-14-5-1-3-10-4-2-6-15(20-17)16(10)14/h1-9,17,19-21H
InChIKeyZKKJNCOAJBCSAI-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.80
Rot. Bonds1

About 3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol

3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol (PubChem CID 143556376) has the molecular formula C17H13FN2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol
PubChem CID143556376
Molecular FormulaC17H13FN2S
Molecular Weight296.37 g/mol
Exact Mass296.08
IUPAC Name3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol
SMILESFc1ccc(S)cc1C1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C17H13FN2S/c18-13-8-7-11(21)9-12(13)17-19-14-5-1-3-10-4-2-6-15(20-17)16(10)14/h1-9,17,19-21H
InChIKeyZKKJNCOAJBCSAI-UHFFFAOYSA-N
XLogP4.80
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol?
The IUPAC name of 3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol (CID 143556376) is 3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol.
What is the SMILES notation for 3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol?
The canonical SMILES for 3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol is Fc1ccc(S)cc1C1Nc2cccc3cccc(c23)N1.
What is the InChIKey of 3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol?
The InChIKey is ZKKJNCOAJBCSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2S/c18-13-8-7-11(21)9-12(13)17-19-14-5-1-3-10-4-2-6-15(20-17)16(10)14/h1-9,17,19-21H.
What are the key properties of 3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol?
3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol has a molecular weight of 296.37 g/mol, XLogP of 4.80, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-perimidin-2-yl)-4-fluorobenzenethiol is sourced from PubChem (CID 143556376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).