3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C11H14N2OS2 — CID 145497499

IUPAC3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(=S)[nH]c2sc(C)cc2c1=O
InChIInChI=1S/C11H14N2OS2/c1-3-4-5-13-10(14)8-6-7(2)16-9(8)12-11(13)15/h6H,3-5H2,1-2H3,(H,12,15)
InChIKeyZCQBMHCNSJTSJG-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.23
Rot. Bonds3

About 3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 145497499) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID145497499
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(=S)[nH]c2sc(C)cc2c1=O
InChIInChI=1S/C11H14N2OS2/c1-3-4-5-13-10(14)8-6-7(2)16-9(8)12-11(13)15/h6H,3-5H2,1-2H3,(H,12,15)
InChIKeyZCQBMHCNSJTSJG-UHFFFAOYSA-N
XLogP3.23
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 4507745
6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 23259582
3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 4508139
3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 90345979
6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3251158
3-(3-hydroxypropyl)-6-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342099
3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60730145
3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2081075
3,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 67557929
3,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dithione
CID 18738536
6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3295525
6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 25100518

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 145497499) is 3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCCCn1c(=S)[nH]c2sc(C)cc2c1=O.
What is the InChIKey of 3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZCQBMHCNSJTSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-3-4-5-13-10(14)8-6-7(2)16-9(8)12-11(13)15/h6H,3-5H2,1-2H3,(H,12,15).
What are the key properties of 3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 254.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 145497499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).