4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione

C15H18N4OS — CID 135867412

IUPAC4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione
SMILESCOc1ccc(C2NC(=S)Nc3n[nH]c(C(C)C)c32)cc1
InChIInChI=1S/C15H18N4OS/c1-8(2)12-11-13(9-4-6-10(20-3)7-5-9)16-15(21)17-14(11)19-18-12/h4-8,13H,1-3H3,(H3,16,17,18,19,21)
InChIKeyZBGBQSZMSYITFH-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.93
Rot. Bonds3

About 4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione

4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione (PubChem CID 135867412) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione
PubChem CID135867412
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione
SMILESCOc1ccc(C2NC(=S)Nc3n[nH]c(C(C)C)c32)cc1
InChIInChI=1S/C15H18N4OS/c1-8(2)12-11-13(9-4-6-10(20-3)7-5-9)16-15(21)17-14(11)19-18-12/h4-8,13H,1-3H3,(H3,16,17,18,19,21)
InChIKeyZBGBQSZMSYITFH-UHFFFAOYSA-N
XLogP2.93
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(4-methoxyphenyl)-6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 137178188
(4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 701436
(4S)-9-methoxy-4-(4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1130076
ethane;methoxyethane;4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbaldehyde
CID 143159360
propan-2-yl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9069735
8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione
CID 139215962
methyl 6-methyl-4-(4-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2885629
4-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866744
(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 6475713
2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872331
7,8-dimethoxy-5-(4-methoxyphenyl)-1-methyl-4,5-dihydro-2H-pyrazolo[3,4-c]isoquinoline
CID 171979693
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111525

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione (CID 135867412) is 4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione is COc1ccc(C2NC(=S)Nc3n[nH]c(C(C)C)c32)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione?
The InChIKey is ZBGBQSZMSYITFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-8(2)12-11-13(9-4-6-10(20-3)7-5-9)16-15(21)17-14(11)19-18-12/h4-8,13H,1-3H3,(H3,16,17,18,19,21).
What are the key properties of 4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione?
4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione has a molecular weight of 302.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione is sourced from PubChem (CID 135867412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).