3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C14H20N2OS2 — CID 64598410

IUPAC3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(CC(C)C(C)C)c(=O)c2c1C
InChIInChI=1S/C14H20N2OS2/c1-7(2)8(3)6-16-13(17)11-9(4)10(5)19-12(11)15-14(16)18/h7-8H,6H2,1-5H3,(H,15,18)
InChIKeyHJYGYUAQDOVNLO-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.03
Rot. Bonds3

About 3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 64598410) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID64598410
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(CC(C)C(C)C)c(=O)c2c1C
InChIInChI=1S/C14H20N2OS2/c1-7(2)8(3)6-16-13(17)11-9(4)10(5)19-12(11)15-14(16)18/h7-8H,6H2,1-5H3,(H,15,18)
InChIKeyHJYGYUAQDOVNLO-UHFFFAOYSA-N
XLogP4.03
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.03
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

5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62058529
3-(2,2-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 103462943
5,6-dimethyl-3-(pyridazin-3-ylmethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106896934
3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62978175
5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 64641697
5,6-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106036394
5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one
CID 63825516
5,6-dimethyl-3-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 61460944
5,6-dimethyl-3-(2-pyridin-3-ylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60913613
5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2412409
5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 55172049
(7R)-7-methyl-3-(2-methylpropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2394851

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 64598410) is 3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(CC(C)C(C)C)c(=O)c2c1C.
What is the InChIKey of 3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HJYGYUAQDOVNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS2/c1-7(2)8(3)6-16-13(17)11-9(4)10(5)19-12(11)15-14(16)18/h7-8H,6H2,1-5H3,(H,15,18).
What are the key properties of 3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 296.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 64598410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).