2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C12H16N2S2 — CID 106481655

IUPAC2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)c3c([nH]2)CSC3)C1
InChIInChI=1S/C12H16N2S2/c1-7-2-3-8(4-7)11-13-10-6-16-5-9(10)12(15)14-11/h7-8H,2-6H2,1H3,(H,13,14,15)
InChIKeyVBSRAGQGUQZSBT-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.79
Rot. Bonds1

About 2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481655) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481655
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)c3c([nH]2)CSC3)C1
InChIInChI=1S/C12H16N2S2/c1-7-2-3-8(4-7)11-13-10-6-16-5-9(10)12(15)14-11/h7-8H,2-6H2,1H3,(H,13,14,15)
InChIKeyVBSRAGQGUQZSBT-UHFFFAOYSA-N
XLogP3.79
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481655) is 2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CC1CCC(c2nc(=S)c3c([nH]2)CSC3)C1.
What is the InChIKey of 2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is VBSRAGQGUQZSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-7-2-3-8(4-7)11-13-10-6-16-5-9(10)12(15)14-11/h7-8H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 252.41 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).