1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea

C24H21N5O2S — CID 155529064

IUPAC1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea
SMILESO=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C24H21N5O2S/c30-22(26-27-24(32)25-18-11-5-2-6-12-18)16-29-23(31)20-14-8-7-13-19(20)21(28-29)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,26,30)(H2,25,27,32)
InChIKeyXOCORAKOJNJNNN-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.01
Rot. Bonds5

About 1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea

1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea (PubChem CID 155529064) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea
PubChem CID155529064
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea
SMILESO=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C24H21N5O2S/c30-22(26-27-24(32)25-18-11-5-2-6-12-18)16-29-23(31)20-14-8-7-13-19(20)21(28-29)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,26,30)(H2,25,27,32)
InChIKeyXOCORAKOJNJNNN-UHFFFAOYSA-N
XLogP3.01
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-({3-[(4-Phenylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133279
2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-N-o-tolyl-acetamide
CID 745849
N-[6-(2-aminoanilino)-6-oxohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 153525072
2-[(5-cyano-6-oxo-3,4-diphenyl-1(6H)-pyridazinyl)acetyl]-N-phenylhydrazinecarboxamide
CID 990303
1-[3-(4-Oxo-3,4-dihydro-phthalazin-1-ylmethyl)-phenyl]-3-propyl-urea
CID 44402327
5-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]imidazolidine-2,4-dione
CID 155524541
1-methyl-3-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]imidazolidine-2,4-dione
CID 155564115
1-[[2-(3-Benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenylthiourea
CID 164615673
N-(4-fluorophenyl)-2-(1-oxo-4-phenylphthalazin-2(1H)-yl)acetamide
CID 1976699
N,N-diethyl-4-({[4-(4-methylphenyl)-1-oxophthalazin-2(1H)-yl]acetyl}amino)benzamide
CID 1980918
3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide
CID 4787061
2-(4-methyl-1-oxo-2-phthalazinyl)-N-(4-methylphenyl)acetamide
CID 658951

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea (CID 155529064) is 1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea is O=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea?
The InChIKey is XOCORAKOJNJNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c30-22(26-27-24(32)25-18-11-5-2-6-12-18)16-29-23(31)20-14-8-7-13-19(20)21(28-29)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,26,30)(H2,25,27,32).
What are the key properties of 1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea?
1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea has a molecular weight of 443.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 155529064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).