6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione

C33H22Cl2N4O2S2 — CID 135847917

IUPAC6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione
SMILESOc1ccc(Cc2ccc(O)c(-c3cc(-c4ccccc4Cl)[nH]c(=S)n3)c2)cc1-c1cc(-c2ccccc2Cl)[nH]c(=S)n1
InChIInChI=1S/C33H22Cl2N4O2S2/c34-24-7-3-1-5-20(24)26-16-28(38-32(42)36-26)22-14-18(9-11-30(22)40)13-19-10-12-31(41)23(15-19)29-17-27(37-33(43)39-29)21-6-2-4-8-25(21)35/h1-12,14-17,40-41H,13H2,(H,36,38,42)(H,37,39,43)
InChIKeyMRCUOGNQSGZGCE-UHFFFAOYSA-N
MW641.61 g/mol
LogP9.57
Rot. Bonds6

About 6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione

6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione (PubChem CID 135847917) has the molecular formula C33H22Cl2N4O2S2 and a molecular weight of 641.61 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione
PubChem CID135847917
Molecular FormulaC33H22Cl2N4O2S2
Molecular Weight641.61 g/mol
Exact Mass640.06
IUPAC Name6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione
SMILESOc1ccc(Cc2ccc(O)c(-c3cc(-c4ccccc4Cl)[nH]c(=S)n3)c2)cc1-c1cc(-c2ccccc2Cl)[nH]c(=S)n1
InChIInChI=1S/C33H22Cl2N4O2S2/c34-24-7-3-1-5-20(24)26-16-28(38-32(42)36-26)22-14-18(9-11-30(22)40)13-19-10-12-31(41)23(15-19)29-17-27(37-33(43)39-29)21-6-2-4-8-25(21)35/h1-12,14-17,40-41H,13H2,(H,36,38,42)(H,37,39,43)
InChIKeyMRCUOGNQSGZGCE-UHFFFAOYSA-N
XLogP9.57
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.61
LogP ≤ 59.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione?
The IUPAC name of 6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione (CID 135847917) is 6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione is Oc1ccc(Cc2ccc(O)c(-c3cc(-c4ccccc4Cl)[nH]c(=S)n3)c2)cc1-c1cc(-c2ccccc2Cl)[nH]c(=S)n1.
What is the InChIKey of 6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione?
The InChIKey is MRCUOGNQSGZGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22Cl2N4O2S2/c34-24-7-3-1-5-20(24)26-16-28(38-32(42)36-26)22-14-18(9-11-30(22)40)13-19-10-12-31(41)23(15-19)29-17-27(37-33(43)39-29)21-6-2-4-8-25(21)35/h1-12,14-17,40-41H,13H2,(H,36,38,42)(H,37,39,43).
What are the key properties of 6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione?
6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione has a molecular weight of 641.61 g/mol, XLogP of 9.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-4-[5-[[3-[6-(2-chlorophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 135847917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).