6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione

C16H11ClN2OS — CID 135516765

IUPAC6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione
SMILESOc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=S)n2)cc1
InChIInChI=1S/C16H11ClN2OS/c17-12-5-1-10(2-6-12)14-9-15(19-16(21)18-14)11-3-7-13(20)8-4-11/h1-9,20H,(H,18,19,21)
InChIKeySGOVWBYEDBQHRS-UHFFFAOYSA-N
MW314.80 g/mol
LogP4.83
Rot. Bonds2

About 6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione

6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione (PubChem CID 135516765) has the molecular formula C16H11ClN2OS and a molecular weight of 314.80 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione
PubChem CID135516765
Molecular FormulaC16H11ClN2OS
Molecular Weight314.80 g/mol
Exact Mass314.03
IUPAC Name6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione
SMILESOc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=S)n2)cc1
InChIInChI=1S/C16H11ClN2OS/c17-12-5-1-10(2-6-12)14-9-15(19-16(21)18-14)11-3-7-13(20)8-4-11/h1-9,20H,(H,18,19,21)
InChIKeySGOVWBYEDBQHRS-UHFFFAOYSA-N
XLogP4.83
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenyl)-4-phenyl-1H-pyrimidin-2-one
CID 624641
4-chlorophenol
CID 4684
4-[6-(4-chlorophenyl)-4-thiophen-2-yl-2-pyridinyl]phenol
CID 137175137
4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
CID 155539013
4-[2-amino-6-[2-(4-chlorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]phenol
CID 154926505
6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106513843
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]phenol
CID 1473815
4-amino-5-(4-chlorophenyl)-7-(4-fluorophenyl)-3H-pyrido[2,3-d]pyrimidine-2-thione
CID 10068509
bis(4-chlorophenol);chromium
CID 152534645
2-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5H-indeno[1,2-b]pyridin-8-ol
CID 155518317
5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 6199734
2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one
CID 137119595

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione (CID 135516765) is 6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione is Oc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=S)n2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione?
The InChIKey is SGOVWBYEDBQHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2OS/c17-12-5-1-10(2-6-12)14-9-15(19-16(21)18-14)11-3-7-13(20)8-4-11/h1-9,20H,(H,18,19,21).
What are the key properties of 6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione?
6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione has a molecular weight of 314.80 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 135516765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).