3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione

C22H17ClN2S — CID 162669125

IUPAC3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione
SMILESS=C1N=C(c2ccccc2)CC(c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN2S/c23-18-11-13-19(14-12-18)25-21(17-9-5-2-6-10-17)15-20(24-22(25)26)16-7-3-1-4-8-16/h1-14,21H,15H2
InChIKeyDYOIXZILDRZUNP-UHFFFAOYSA-N
MW376.91 g/mol
LogP6.07
Rot. Bonds3

About 3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione

3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione (PubChem CID 162669125) has the molecular formula C22H17ClN2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione
PubChem CID162669125
Molecular FormulaC22H17ClN2S
Molecular Weight376.91 g/mol
Exact Mass376.08
IUPAC Name3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione
SMILESS=C1N=C(c2ccccc2)CC(c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN2S/c23-18-11-13-19(14-12-18)25-21(17-9-5-2-6-10-17)15-20(24-22(25)26)16-7-3-1-4-8-16/h1-14,21H,15H2
InChIKeyDYOIXZILDRZUNP-UHFFFAOYSA-N
XLogP6.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.91
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione?
The IUPAC name of 3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione (CID 162669125) is 3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione is S=C1N=C(c2ccccc2)CC(c2ccccc2)N1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione?
The InChIKey is DYOIXZILDRZUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2S/c23-18-11-13-19(14-12-18)25-21(17-9-5-2-6-10-17)15-20(24-22(25)26)16-7-3-1-4-8-16/h1-14,21H,15H2.
What are the key properties of 3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione?
3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione has a molecular weight of 376.91 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4,6-diphenyl-4,5-dihydropyrimidine-2-thione is sourced from PubChem (CID 162669125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).