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

C10H12N2S4 — CID 106481784

IUPAC2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CSCCS2)[nH]c2c1CSC2
InChIInChI=1S/C10H12N2S4/c13-10-6-3-15-4-7(6)11-9(12-10)8-5-14-1-2-16-8/h8H,1-5H2,(H,11,12,13)
InChIKeyCLAWREYOQADOCN-UHFFFAOYSA-N
MW288.49 g/mol
LogP3.41
Rot. Bonds1

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

2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481784) has the molecular formula C10H12N2S4 and a molecular weight of 288.49 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481784
Molecular FormulaC10H12N2S4
Molecular Weight288.49 g/mol
Exact Mass287.99
IUPAC Name2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CSCCS2)[nH]c2c1CSC2
InChIInChI=1S/C10H12N2S4/c13-10-6-3-15-4-7(6)11-9(12-10)8-5-14-1-2-16-8/h8H,1-5H2,(H,11,12,13)
InChIKeyCLAWREYOQADOCN-UHFFFAOYSA-N
XLogP3.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 53.41
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-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481784) is 2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is S=c1nc(C2CSCCS2)[nH]c2c1CSC2.
What is the InChIKey of 2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is CLAWREYOQADOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S4/c13-10-6-3-15-4-7(6)11-9(12-10)8-5-14-1-2-16-8/h8H,1-5H2,(H,11,12,13).
What are the key properties of 2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 288.49 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).