1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea

C22H19N5OS — CID 141360777

IUPAC1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea
SMILESCC(=O)c1cccc(NC(=S)Nc2ccc(-c3ccnc4n[nH]c(C)c34)cc2)c1
InChIInChI=1S/C22H19N5OS/c1-13-20-19(10-11-23-21(20)27-26-13)15-6-8-17(9-7-15)24-22(29)25-18-5-3-4-16(12-18)14(2)28/h3-12H,1-2H3,(H,23,26,27)(H2,24,25,29)
InChIKeyQZIDTEHGDBAVJF-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.94
Rot. Bonds4

About 1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea

1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea (PubChem CID 141360777) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea
PubChem CID141360777
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea
SMILESCC(=O)c1cccc(NC(=S)Nc2ccc(-c3ccnc4n[nH]c(C)c34)cc2)c1
InChIInChI=1S/C22H19N5OS/c1-13-20-19(10-11-23-21(20)27-26-13)15-6-8-17(9-7-15)24-22(29)25-18-5-3-4-16(12-18)14(2)28/h3-12H,1-2H3,(H,23,26,27)(H2,24,25,29)
InChIKeyQZIDTEHGDBAVJF-UHFFFAOYSA-N
XLogP4.94
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-acetylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 63818723
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
1-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-3-(3-methylphenyl)urea
CID 57398846
N-[3-[(4-methylphenyl)carbamothioylamino]phenyl]acetamide
CID 19678459
1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea
CID 34555128
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea
CID 11602733
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
CID 24896714
1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237665
1-(3-acetylphenyl)-3-(2-benzoylphenyl)thiourea
CID 19648824
1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 141335945
1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 19649247

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea (CID 141360777) is 1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea is CC(=O)c1cccc(NC(=S)Nc2ccc(-c3ccnc4n[nH]c(C)c34)cc2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea?
The InChIKey is QZIDTEHGDBAVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-13-20-19(10-11-23-21(20)27-26-13)15-6-8-17(9-7-15)24-22(29)25-18-5-3-4-16(12-18)14(2)28/h3-12H,1-2H3,(H,23,26,27)(H2,24,25,29).
What are the key properties of 1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea?
1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea has a molecular weight of 401.50 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]thiourea is sourced from PubChem (CID 141360777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).