7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one

C11H16N4OS — CID 10354863

IUPAC7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one
SMILESCCCCn1cnc2c1c(=S)n(C)c(=O)n2C
InChIInChI=1S/C11H16N4OS/c1-4-5-6-15-7-12-9-8(15)10(17)14(3)11(16)13(9)2/h7H,4-6H2,1-3H3
InChIKeyJHQXGISMTXNCKZ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.60
Rot. Bonds3

About 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one

7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one (PubChem CID 10354863) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one.

Molecular Properties

Compound Name7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one
PubChem CID10354863
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one
SMILESCCCCn1cnc2c1c(=S)n(C)c(=O)n2C
InChIInChI=1S/C11H16N4OS/c1-4-5-6-15-7-12-9-8(15)10(17)14(3)11(16)13(9)2/h7H,4-6H2,1-3H3
InChIKeyJHQXGISMTXNCKZ-UHFFFAOYSA-N
XLogP1.60
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,6,7-Tetrahydro-1,3,7-trimethyl-6-thioxo-2H-purin-2-one
CID 25768
3,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 9881656
1H-Purine-2,6-dithione, 3,7-dihydro-1,3,7-trimethyl-
CID 614598
1-methyl-3-(2-methylpropyl)-6-sulfanylidene-7H-purin-2-one
CID 21715755
6-Thiotheophylline
CID 3036595
5H-1,2,4-Triazolo(3,4-i)purin-5-one, 2,3,6,9-tetrahydro-9-methyl-6-propyl-3-thioxo-
CID 3077761
1,4-dipropyl-8,9-dihydro-7H-pyrimido[2,1-f]purin-5-one
CID 10492653
3,4-dipropyl-8,9-dihydro-7H-pyrimido[2,1-f]purin-5-one
CID 10492654
1,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 10515565
3,4-Dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one
CID 10613420
7-Methyl-2-oxy-6-thiopurin
CID 3667907
1,3,7-Trimethylisoguanine
CID 21606635

Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The IUPAC name of 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one (CID 10354863) is 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one.
What is the SMILES notation for 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The canonical SMILES for 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one is CCCCn1cnc2c1c(=S)n(C)c(=O)n2C.
What is the InChIKey of 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The InChIKey is JHQXGISMTXNCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-4-5-6-15-7-12-9-8(15)10(17)14(3)11(16)13(9)2/h7H,4-6H2,1-3H3.
What are the key properties of 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one?
7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one has a molecular weight of 252.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one is sourced from PubChem (CID 10354863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).