N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C24H21N5O2S2 — CID 19712673

IUPACN-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(NC(=S)Nc2ccccc2)cc1)NC1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C24H21N5O2S2/c30-22(27-21-15-23(31)29(28-21)19-9-5-2-6-10-19)16-33-20-13-11-18(12-14-20)26-24(32)25-17-7-3-1-4-8-17/h1-14H,15-16H2,(H2,25,26,32)(H,27,28,30)
InChIKeySYHNNCXQWCEXNX-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.45
Rot. Bonds6

About N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19712673) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19712673
Molecular FormulaC24H21N5O2S2
Molecular Weight475.60 g/mol
Exact Mass475.11
IUPAC NameN-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(NC(=S)Nc2ccccc2)cc1)NC1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C24H21N5O2S2/c30-22(27-21-15-23(31)29(28-21)19-9-5-2-6-10-19)16-33-20-13-11-18(12-14-20)26-24(32)25-17-7-3-1-4-8-17/h1-14H,15-16H2,(H2,25,26,32)(H,27,28,30)
InChIKeySYHNNCXQWCEXNX-UHFFFAOYSA-N
XLogP4.45
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]acetamide
CID 23099331
N-(4-fluorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712820
N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712821
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714267
2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 25020985
N-(2-chlorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712782
2-[(4-methylphenyl)methylsulfanyl]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 17341604
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2,2-diphenylacetamide
CID 17341544
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-thiophen-2-ylacetamide
CID 17341539
N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712816
N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319113

Frequently Asked Questions

What is the IUPAC name of N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19712673) is N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is O=C(CSc1ccc(NC(=S)Nc2ccccc2)cc1)NC1=NN(c2ccccc2)C(=O)C1.
What is the InChIKey of N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is SYHNNCXQWCEXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c30-22(27-21-15-23(31)29(28-21)19-9-5-2-6-10-19)16-33-20-13-11-18(12-14-20)26-24(32)25-17-7-3-1-4-8-17/h1-14H,15-16H2,(H2,25,26,32)(H,27,28,30).
What are the key properties of N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 475.60 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19712673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).