1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one

C9H12N4OS — CID 138319616

IUPAC1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCn1c(=O)n(C)c(=S)c2[nH]cnc21
InChIInChI=1S/C9H12N4OS/c1-3-4-13-7-6(10-5-11-7)8(15)12(2)9(13)14/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyLVDATUYUNXQPNO-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.20
Rot. Bonds2

About 1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one

1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 138319616) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one
PubChem CID138319616
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCn1c(=O)n(C)c(=S)c2[nH]cnc21
InChIInChI=1S/C9H12N4OS/c1-3-4-13-7-6(10-5-11-7)8(15)12(2)9(13)14/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyLVDATUYUNXQPNO-UHFFFAOYSA-N
XLogP1.20
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one
CID 138319547
3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate
CID 145453281
3-propyl-2-sulfanylidene-7H-purin-6-one
CID 11063703
3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione
CID 59980723
1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione
CID 15390822
1,3-dibutyl-7H-purine-2,6-dithione
CID 88786372
1,3-dimethyl-7H-purine-2,6-dithione
CID 5376024
1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione
CID 101399407
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
methanamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 70150646
1-ethyl-6-imino-3-methyl-7H-purin-2-one
CID 137197584
6-(2-hydroxyethylamino)-3-propyl-7H-purin-2-one
CID 10243231

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one (CID 138319616) is 1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one is CCCn1c(=O)n(C)c(=S)c2[nH]cnc21.
What is the InChIKey of 1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is LVDATUYUNXQPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-3-4-13-7-6(10-5-11-7)8(15)12(2)9(13)14/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one?
1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 224.29 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 138319616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).