4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione

C22H17ClN2S — CID 45112483

IUPAC4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESS=C1NC(c2ccccc2)=C(c2ccccc2)C(c2ccccc2Cl)N1
InChIInChI=1S/C22H17ClN2S/c23-18-14-8-7-13-17(18)21-19(15-9-3-1-4-10-15)20(24-22(26)25-21)16-11-5-2-6-12-16/h1-14,21H,(H2,24,25,26)
InChIKeyYJGLAJNCYPERIX-UHFFFAOYSA-N
MW376.91 g/mol
LogP5.43
Rot. Bonds3

About 4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione

4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 45112483) has the molecular formula C22H17ClN2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID45112483
Molecular FormulaC22H17ClN2S
Molecular Weight376.91 g/mol
Exact Mass376.08
IUPAC Name4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESS=C1NC(c2ccccc2)=C(c2ccccc2)C(c2ccccc2Cl)N1
InChIInChI=1S/C22H17ClN2S/c23-18-14-8-7-13-17(18)21-19(15-9-3-1-4-10-15)20(24-22(26)25-21)16-11-5-2-6-12-16/h1-14,21H,(H2,24,25,26)
InChIKeyYJGLAJNCYPERIX-UHFFFAOYSA-N
XLogP5.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.91
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9072113
1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302717
(8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride
CID 6474998
1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651923
methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 11936322
N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 177465049
1-[(4S)-6-phenyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651952
ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26366188
ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40699298
1-[(4R)-4-[2-(difluoromethoxy)phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651931
[4-[2,3-dibromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 19579585
2-hydroxy-3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
CID 56961407

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione (CID 45112483) is 4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione is S=C1NC(c2ccccc2)=C(c2ccccc2)C(c2ccccc2Cl)N1.
What is the InChIKey of 4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is YJGLAJNCYPERIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2S/c23-18-14-8-7-13-17(18)21-19(15-9-3-1-4-10-15)20(24-22(26)25-21)16-11-5-2-6-12-16/h1-14,21H,(H2,24,25,26).
What are the key properties of 4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione?
4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 376.91 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 45112483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).