(6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone

C14H12N4OS2 — CID 136868471

IUPAC(6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone
SMILESCSc1nn(C(=O)c2ccccc2)c2[nH]c(C)nc(=S)c12
InChIInChI=1S/C14H12N4OS2/c1-8-15-11-10(12(20)16-8)13(21-2)17-18(11)14(19)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16,20)
InChIKeyYHLQSHDWBFTAQK-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.21
Rot. Bonds2

About (6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone

(6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone (PubChem CID 136868471) has the molecular formula C14H12N4OS2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone
PubChem CID136868471
Molecular FormulaC14H12N4OS2
Molecular Weight316.41 g/mol
Exact Mass316.05
IUPAC Name(6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone
SMILESCSc1nn(C(=O)c2ccccc2)c2[nH]c(C)nc(=S)c12
InChIInChI=1S/C14H12N4OS2/c1-8-15-11-10(12(20)16-8)13(21-2)17-18(11)14(19)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16,20)
InChIKeyYHLQSHDWBFTAQK-UHFFFAOYSA-N
XLogP3.21
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone 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

4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one
CID 102591054
1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
CID 102591056
(3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone
CID 12026170
[4-methyl-3-(4-methylphenyl)-5-phenylpyrazol-1-yl]-phenylmethanone
CID 13480913
(5-amino-3-tert-butylpyrazol-1-yl)-phenylmethanone
CID 110471175
1-benzoyl-3,6-dimethylpyrano[3,4-d]pyrazol-4-one
CID 23818666
(3-benzyl-5-methylpyrazol-1-yl)-phenylmethanone
CID 102487882
1-benzoyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
CID 14386557
methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate
CID 14316986
2-methyl-4-methylsulfanyl-3H-imidazo[4,5-c]quinoline
CID 134122186
CID 58107081
CID 58107081
2-benzoyl-4-methyl-1H-pyrazol-5-one
CID 91619803

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone?
The IUPAC name of (6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone (CID 136868471) is (6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone.
What is the SMILES notation for (6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone?
The canonical SMILES for (6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone is CSc1nn(C(=O)c2ccccc2)c2[nH]c(C)nc(=S)c12.
What is the InChIKey of (6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone?
The InChIKey is YHLQSHDWBFTAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS2/c1-8-15-11-10(12(20)16-8)13(21-2)17-18(11)14(19)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16,20).
What are the key properties of (6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone?
(6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone has a molecular weight of 316.41 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-methylsulfanyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-1-yl)-phenylmethanone is sourced from PubChem (CID 136868471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).