4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide

C22H16N6O4S2 — CID 135543818

IUPAC4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide
SMILESO=c1[nH]c(-c2nc(O)c(C(=S)Nc3ccccc3)c(=O)[nH]2)nc(O)c1C(=S)Nc1ccccc1
InChIInChI=1S/C22H16N6O4S2/c29-17-13(21(33)23-11-7-3-1-4-8-11)18(30)26-15(25-17)16-27-19(31)14(20(32)28-16)22(34)24-12-9-5-2-6-10-12/h1-10H,(H,23,33)(H,24,34)(H2,25,26,29,30)(H2,27,28,31,32)
InChIKeyQHDUVWZZWZGUKZ-UHFFFAOYSA-N
MW492.54 g/mol
LogP2.51
Rot. Bonds5

About 4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide

4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide (PubChem CID 135543818) has the molecular formula C22H16N6O4S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide
PubChem CID135543818
Molecular FormulaC22H16N6O4S2
Molecular Weight492.54 g/mol
Exact Mass492.07
IUPAC Name4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide
SMILESO=c1[nH]c(-c2nc(O)c(C(=S)Nc3ccccc3)c(=O)[nH]2)nc(O)c1C(=S)Nc1ccccc1
InChIInChI=1S/C22H16N6O4S2/c29-17-13(21(33)23-11-7-3-1-4-8-11)18(30)26-15(25-17)16-27-19(31)14(20(32)28-16)22(34)24-12-9-5-2-6-10-12/h1-10H,(H,23,33)(H,24,34)(H2,25,26,29,30)(H2,27,28,31,32)
InChIKeyQHDUVWZZWZGUKZ-UHFFFAOYSA-N
XLogP2.51
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide?
The IUPAC name of 4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide (CID 135543818) is 4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide?
The canonical SMILES for 4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide is O=c1[nH]c(-c2nc(O)c(C(=S)Nc3ccccc3)c(=O)[nH]2)nc(O)c1C(=S)Nc1ccccc1.
What is the InChIKey of 4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide?
The InChIKey is QHDUVWZZWZGUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O4S2/c29-17-13(21(33)23-11-7-3-1-4-8-11)18(30)26-15(25-17)16-27-19(31)14(20(32)28-16)22(34)24-12-9-5-2-6-10-12/h1-10H,(H,23,33)(H,24,34)(H2,25,26,29,30)(H2,27,28,31,32).
What are the key properties of 4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide?
4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide has a molecular weight of 492.54 g/mol, XLogP of 2.51, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-1H-pyrimidin-2-yl]-6-oxo-N-phenyl-1H-pyrimidine-5-carbothioamide is sourced from PubChem (CID 135543818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).