2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C12H16N2S4 — CID 106481677

IUPAC2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC1SCC(c2nc(=S)c3c([nH]2)CSC3)SC1C
InChIInChI=1S/C12H16N2S4/c1-6-7(2)18-10(5-17-6)11-13-9-4-16-3-8(9)12(15)14-11/h6-7,10H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyLZIAKRUSAASCRY-UHFFFAOYSA-N
MW316.54 g/mol
LogP4.18
Rot. Bonds1

About 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481677) has the molecular formula C12H16N2S4 and a molecular weight of 316.54 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481677
Molecular FormulaC12H16N2S4
Molecular Weight316.54 g/mol
Exact Mass316.02
IUPAC Name2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC1SCC(c2nc(=S)c3c([nH]2)CSC3)SC1C
InChIInChI=1S/C12H16N2S4/c1-6-7(2)18-10(5-17-6)11-13-9-4-16-3-8(9)12(15)14-11/h6-7,10H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyLZIAKRUSAASCRY-UHFFFAOYSA-N
XLogP4.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dimethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475692
2-(cyclopentylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476590
5,6-dimethyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476592
2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476593
5,6-dimethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476670
5,6-dimethyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476695
2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476696
2-(cyclohexylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476698
5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476774
5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106476780
5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476807
2-(butan-2-ylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476808

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481677) is 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CC1SCC(c2nc(=S)c3c([nH]2)CSC3)SC1C.
What is the InChIKey of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is LZIAKRUSAASCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S4/c1-6-7(2)18-10(5-17-6)11-13-9-4-16-3-8(9)12(15)14-11/h6-7,10H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(5,6-dimethyl-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 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).