[2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione

C26H27FOS — CID 87417044

IUPAC[2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione
SMILESCC(C)c1cc(C(C)C)c(C(=S)c2ccccc2)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C26H27FOS/c1-16(2)21-14-22(17(3)4)25(26(29)19-8-6-5-7-9-19)24(23(21)15-28)18-10-12-20(27)13-11-18/h5-14,16-17,28H,15H2,1-4H3
InChIKeyCNJPLGMQNRGARX-UHFFFAOYSA-N
MW406.57 g/mol
LogP7.00
Rot. Bonds6

About [2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione

[2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione (PubChem CID 87417044) has the molecular formula C26H27FOS and a molecular weight of 406.57 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione
PubChem CID87417044
Molecular FormulaC26H27FOS
Molecular Weight406.57 g/mol
Exact Mass406.18
IUPAC Name[2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione
SMILESCC(C)c1cc(C(C)C)c(C(=S)c2ccccc2)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C26H27FOS/c1-16(2)21-14-22(17(3)4)25(26(29)19-8-6-5-7-9-19)24(23(21)15-28)18-10-12-20(27)13-11-18/h5-14,16-17,28H,15H2,1-4H3
InChIKeyCNJPLGMQNRGARX-UHFFFAOYSA-N
XLogP7.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione?
The IUPAC name of [2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione (CID 87417044) is [2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione.
What is the SMILES notation for [2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione?
The canonical SMILES for [2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione is CC(C)c1cc(C(C)C)c(C(=S)c2ccccc2)c(-c2ccc(F)cc2)c1CO.
What is the InChIKey of [2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione?
The InChIKey is CNJPLGMQNRGARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FOS/c1-16(2)21-14-22(17(3)4)25(26(29)19-8-6-5-7-9-19)24(23(21)15-28)18-10-12-20(27)13-11-18/h5-14,16-17,28H,15H2,1-4H3.
What are the key properties of [2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione?
[2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione has a molecular weight of 406.57 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-di(propan-2-yl)phenyl]-phenylmethanethione is sourced from PubChem (CID 87417044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).