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

C12H16N2S4 — CID 106481547

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C12H16N2S4/c1-2-9-10(18-4-3-17-9)11-13-8-6-16-5-7(8)12(15)14-11/h9-10H,2-6H2,1H3,(H,13,14,15)
InChIKeyHVUDSLASAVDTMG-UHFFFAOYSA-N
MW316.54 g/mol
LogP4.19
Rot. Bonds2

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

2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481547) has the molecular formula C12H16N2S4 and a molecular weight of 316.54 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481547
Molecular FormulaC12H16N2S4
Molecular Weight316.54 g/mol
Exact Mass316.02
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C12H16N2S4/c1-2-9-10(18-4-3-17-9)11-13-8-6-16-5-7(8)12(15)14-11/h9-10H,2-6H2,1H3,(H,13,14,15)
InChIKeyHVUDSLASAVDTMG-UHFFFAOYSA-N
XLogP4.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481547) is 2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CCC1SCCSC1c1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is HVUDSLASAVDTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S4/c1-2-9-10(18-4-3-17-9)11-13-8-6-16-5-7(8)12(15)14-11/h9-10H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 316.54 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).