N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide

C19H14N6O2S — CID 2451213

IUPACN-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccccc1
InChIInChI=1S/C19H14N6O2S/c26-17(13-7-3-1-4-8-13)22-19(28)23-24-12-20-16-15(18(24)27)11-21-25(16)14-9-5-2-6-10-14/h1-12H,(H2,22,23,26,28)
InChIKeyDPZPUAUTPMFTAC-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.84
Rot. Bonds3

About N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide

N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide (PubChem CID 2451213) has the molecular formula C19H14N6O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide
PubChem CID2451213
Molecular FormulaC19H14N6O2S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC NameN-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccccc1
InChIInChI=1S/C19H14N6O2S/c26-17(13-7-3-1-4-8-13)22-19(28)23-24-12-20-16-15(18(24)27)11-21-25(16)14-9-5-2-6-10-14/h1-12H,(H2,22,23,26,28)
InChIKeyDPZPUAUTPMFTAC-UHFFFAOYSA-N
XLogP1.84
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide (CID 2451213) is N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide is O=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccccc1.
What is the InChIKey of N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide?
The InChIKey is DPZPUAUTPMFTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2S/c26-17(13-7-3-1-4-8-13)22-19(28)23-24-12-20-16-15(18(24)27)11-21-25(16)14-9-5-2-6-10-14/h1-12H,(H2,22,23,26,28).
What are the key properties of N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide?
N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide has a molecular weight of 390.43 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2451213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).