2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C14H19N3S2 — CID 106481591

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCN1C2CCC1CC(c1nc(=S)c3c([nH]1)CSC3)C2
InChIInChI=1S/C14H19N3S2/c1-17-9-2-3-10(17)5-8(4-9)13-15-12-7-19-6-11(12)14(18)16-13/h8-10H,2-7H2,1H3,(H,15,16,18)
InChIKeyUCAMSJXWWLMXQI-UHFFFAOYSA-N
MW293.46 g/mol
LogP3.23
Rot. Bonds1

About 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481591) has the molecular formula C14H19N3S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481591
Molecular FormulaC14H19N3S2
Molecular Weight293.46 g/mol
Exact Mass293.10
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCN1C2CCC1CC(c1nc(=S)c3c([nH]1)CSC3)C2
InChIInChI=1S/C14H19N3S2/c1-17-9-2-3-10(17)5-8(4-9)13-15-12-7-19-6-11(12)14(18)16-13/h8-10H,2-7H2,1H3,(H,15,16,18)
InChIKeyUCAMSJXWWLMXQI-UHFFFAOYSA-N
XLogP3.23
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
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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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481591) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CN1C2CCC1CC(c1nc(=S)c3c([nH]1)CSC3)C2.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is UCAMSJXWWLMXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S2/c1-17-9-2-3-10(17)5-8(4-9)13-15-12-7-19-6-11(12)14(18)16-13/h8-10H,2-7H2,1H3,(H,15,16,18).
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 293.46 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).