1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C16H19N5OS2 — CID 170573141

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H19N5OS2/c1-6-7-20-13(22)10-8-17-14(23-5)19-12(10)21(20)15-18-11(9-24-15)16(2,3)4/h6,8-9H,1,7H2,2-5H3
InChIKeyIIWMHTQZCBCLHS-UHFFFAOYSA-N
MW361.50 g/mol
LogP3.24
Rot. Bonds4

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170573141) has the molecular formula C16H19N5OS2 and a molecular weight of 361.50 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID170573141
Molecular FormulaC16H19N5OS2
Molecular Weight361.50 g/mol
Exact Mass361.10
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H19N5OS2/c1-6-7-20-13(22)10-8-17-14(23-5)19-12(10)21(20)15-18-11(9-24-15)16(2,3)4/h6,8-9H,1,7H2,2-5H3
InChIKeyIIWMHTQZCBCLHS-UHFFFAOYSA-N
XLogP3.24
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(Diethylamino)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-YL)methyl]pyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 56756606
1-(4-Tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 155193477
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 155709490
6-Methylsulfanyl-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138523129
6-Methylsulfanyl-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 148710420
6-Methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
CID 153117694
1-(4-Tert-butyl-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 155191043
1-(2-Cyclopropyl-1,3-thiazol-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 155191056
1-(4-Tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 155193399
1-(4-Tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
CID 155193402
1-(4-Tert-butyl-1,3-thiazol-2-yl)-2-ethyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
CID 155193404
1-(2-Cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 155207149

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170573141) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC)nc2n1-c1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is IIWMHTQZCBCLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS2/c1-6-7-20-13(22)10-8-17-14(23-5)19-12(10)21(20)15-18-11(9-24-15)16(2,3)4/h6,8-9H,1,7H2,2-5H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 361.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170573141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).