3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C12H14N2OS2 — CID 114548487

IUPAC3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1CCC(n2c(=S)[nH]c3ccsc3c2=O)C1
InChIInChI=1S/C12H14N2OS2/c1-7-2-3-8(6-7)14-11(15)10-9(4-5-17-10)13-12(14)16/h4-5,7-8H,2-3,6H2,1H3,(H,13,16)
InChIKeyOXEUFOJITSZCOF-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.48
Rot. Bonds1

About 3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 114548487) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID114548487
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1CCC(n2c(=S)[nH]c3ccsc3c2=O)C1
InChIInChI=1S/C12H14N2OS2/c1-7-2-3-8(6-7)14-11(15)10-9(4-5-17-10)13-12(14)16/h4-5,7-8H,2-3,6H2,1H3,(H,13,16)
InChIKeyOXEUFOJITSZCOF-UHFFFAOYSA-N
XLogP3.48
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.48
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

3-cyclobutyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 62414997
3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 61470264
3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 63281933
3-(2-methylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43420071
3-(4-methylcyclohexyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686602
3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 83028671
2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 62844380
6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 114548270
3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 64743489
3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 55013547
5-methyl-3-(3-methylcyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 114548243
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 114548487) is 3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is CC1CCC(n2c(=S)[nH]c3ccsc3c2=O)C1.
What is the InChIKey of 3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is OXEUFOJITSZCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-7-2-3-8(6-7)14-11(15)10-9(4-5-17-10)13-12(14)16/h4-5,7-8H,2-3,6H2,1H3,(H,13,16).
What are the key properties of 3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 266.39 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 114548487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).