4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione

C20H20FN3OS — CID 161469297

IUPAC4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione
SMILESFc1ccc(C2=C(c3ccnc(NC4CCOCC4)c3)NC(=S)C2)cc1
InChIInChI=1S/C20H20FN3OS/c21-15-3-1-13(2-4-15)17-12-19(26)24-20(17)14-5-8-22-18(11-14)23-16-6-9-25-10-7-16/h1-5,8,11,16H,6-7,9-10,12H2,(H,22,23)(H,24,26)
InChIKeyWCVYKHLSEPZLTB-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.00
Rot. Bonds4

About 4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione

4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione (PubChem CID 161469297) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione
PubChem CID161469297
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione
SMILESFc1ccc(C2=C(c3ccnc(NC4CCOCC4)c3)NC(=S)C2)cc1
InChIInChI=1S/C20H20FN3OS/c21-15-3-1-13(2-4-15)17-12-19(26)24-20(17)14-5-8-22-18(11-14)23-16-6-9-25-10-7-16/h1-5,8,11,16H,6-7,9-10,12H2,(H,22,23)(H,24,26)
InChIKeyWCVYKHLSEPZLTB-UHFFFAOYSA-N
XLogP4.00
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.00
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 4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione?
The IUPAC name of 4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione (CID 161469297) is 4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione?
The canonical SMILES for 4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione is Fc1ccc(C2=C(c3ccnc(NC4CCOCC4)c3)NC(=S)C2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione?
The InChIKey is WCVYKHLSEPZLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS/c21-15-3-1-13(2-4-15)17-12-19(26)24-20(17)14-5-8-22-18(11-14)23-16-6-9-25-10-7-16/h1-5,8,11,16H,6-7,9-10,12H2,(H,22,23)(H,24,26).
What are the key properties of 4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione?
4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione has a molecular weight of 369.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione is sourced from PubChem (CID 161469297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).