[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea

C20H18N6OS — CID 10862088

IUPAC[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea
SMILESCOc1ccc(-c2nc(NC(N)=S)nc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C20H18N6OS/c1-12-16-17(13-8-10-15(27-2)11-9-13)22-20(24-19(21)28)23-18(16)26(25-12)14-6-4-3-5-7-14/h3-11H,1-2H3,(H3,21,22,23,24,28)
InChIKeyPPDWYIWTWQUGPN-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.46
Rot. Bonds4

About [4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea

[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea (PubChem CID 10862088) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea
PubChem CID10862088
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea
SMILESCOc1ccc(-c2nc(NC(N)=S)nc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C20H18N6OS/c1-12-16-17(13-8-10-15(27-2)11-9-13)22-20(24-19(21)28)23-18(16)26(25-12)14-6-4-3-5-7-14/h3-11H,1-2H3,(H3,21,22,23,24,28)
InChIKeyPPDWYIWTWQUGPN-UHFFFAOYSA-N
XLogP3.46
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene
CID 53472994
N-(4-methoxyphenyl)-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927920
[2-(4-methylphenyl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 23879160
[4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate
CID 11767006
8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one
CID 155808502
[2-oxo-2-(4-phenylphenyl)ethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 23937902
4-(difluoromethyl)-1,6-bis(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine
CID 29090055
4-(4-methoxyphenyl)-3-methyl-6-(2-oxopropoxy)-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 7023171
1-[(4-methoxyphenyl)methyl]-2-(3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)hydrazine
CID 10451088
2-(3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 50791329
6-methyl-1,4-diphenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 110171361
[2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 23737363

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea?
The IUPAC name of [4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea (CID 10862088) is [4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea.
What is the SMILES notation for [4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea?
The canonical SMILES for [4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea is COc1ccc(-c2nc(NC(N)=S)nc3c2c(C)nn3-c2ccccc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea?
The InChIKey is PPDWYIWTWQUGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-12-16-17(13-8-10-15(27-2)11-9-13)22-20(24-19(21)28)23-18(16)26(25-12)14-6-4-3-5-7-14/h3-11H,1-2H3,(H3,21,22,23,24,28).
What are the key properties of [4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea?
[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea has a molecular weight of 390.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea is sourced from PubChem (CID 10862088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).