S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate

C12H9N5OS — CID 88782245

IUPACS-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
SMILESNC(=O)Sc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C12H9N5OS/c13-12(18)19-11-9-6-16-17(10(9)14-7-15-11)8-4-2-1-3-5-8/h1-7H,(H2,13,18)
InChIKeyVMAREECWAGPSLK-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.99
Rot. Bonds2

About S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate

S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate (PubChem CID 88782245) has the molecular formula C12H9N5OS and a molecular weight of 271.31 g/mol. Its IUPAC name is S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate.

Molecular Properties

Compound NameS-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
PubChem CID88782245
Molecular FormulaC12H9N5OS
Molecular Weight271.31 g/mol
Exact Mass271.05
IUPAC NameS-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
SMILESNC(=O)Sc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C12H9N5OS/c13-12(18)19-11-9-6-16-17(10(9)14-7-15-11)8-4-2-1-3-5-8/h1-7H,(H2,13,18)
InChIKeyVMAREECWAGPSLK-UHFFFAOYSA-N
XLogP1.99
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135033
(2S)-2-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 52531445
(2R)-N-carbamoyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 2639659
methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
CID 7199695
N,N-diethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 862680
1-(2-chlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 3260834
2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43235572
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3786017
1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1173306
1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1423093
N-ethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18199092

Frequently Asked Questions

What is the IUPAC name of S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate?
The IUPAC name of S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate (CID 88782245) is S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate.
What is the SMILES notation for S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate?
The canonical SMILES for S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate is NC(=O)Sc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate?
The InChIKey is VMAREECWAGPSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5OS/c13-12(18)19-11-9-6-16-17(10(9)14-7-15-11)8-4-2-1-3-5-8/h1-7H,(H2,13,18).
What are the key properties of S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate?
S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate has a molecular weight of 271.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate is sourced from PubChem (CID 88782245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).