3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione

C18H16N4S — CID 139213695

IUPAC3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1)NC(=S)N2
InChIInChI=1S/C18H16N4S/c1-12-15-16(13-8-4-2-5-9-13)19-18(23)20-17(15)22(21-12)14-10-6-3-7-11-14/h2-11,16H,1H3,(H2,19,20,23)
InChIKeyPXDSVWLZDDBJDI-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.57
Rot. Bonds2

About 3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione

3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione (PubChem CID 139213695) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione.

Molecular Properties

Compound Name3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione
PubChem CID139213695
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1)NC(=S)N2
InChIInChI=1S/C18H16N4S/c1-12-15-16(13-8-4-2-5-9-13)19-18(23)20-17(15)22(21-12)14-10-6-3-7-11-14/h2-11,16H,1H3,(H2,19,20,23)
InChIKeyPXDSVWLZDDBJDI-UHFFFAOYSA-N
XLogP3.57
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-1,4-diphenyl-1H-pyrazol-5-amine
CID 619285
4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
N'-cyclopropyl-2-fluoro-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 2323945
2,5-dimethyl-N-(3-methylbutyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 2002577
2-fluoro-N'-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 3550085
1-Benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
CID 11057181
2-ethyl-5-methyl-N-[2-(3-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 22431832
2,5-dimethyl-N,3-diphenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 1842855
N-cyclopentyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 2006272
1-(4-methylphenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
CID 6905030
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(2-phenylethyl)urea
CID 10948445
N-[2,5-dimethyl-3-(p-tolyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethyl-propane-1,3-diamine
CID 16669380

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione?
The IUPAC name of 3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione (CID 139213695) is 3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione.
What is the SMILES notation for 3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione?
The canonical SMILES for 3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione is Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)NC(=S)N2.
What is the InChIKey of 3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione?
The InChIKey is PXDSVWLZDDBJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-12-15-16(13-8-4-2-5-9-13)19-18(23)20-17(15)22(21-12)14-10-6-3-7-11-14/h2-11,16H,1H3,(H2,19,20,23).
What are the key properties of 3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione?
3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione has a molecular weight of 320.42 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione is sourced from PubChem (CID 139213695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).