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

C11H16N2S3 — CID 106481657

IUPAC2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC(C)(C)SCc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C11H16N2S3/c1-11(2,3)16-6-9-12-8-5-15-4-7(8)10(14)13-9/h4-6H2,1-3H3,(H,12,13,14)
InChIKeySSFZJDQVTBPLGW-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.92
Rot. Bonds2

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

2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481657) has the molecular formula C11H16N2S3 and a molecular weight of 272.46 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481657
Molecular FormulaC11H16N2S3
Molecular Weight272.46 g/mol
Exact Mass272.05
IUPAC Name2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC(C)(C)SCc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C11H16N2S3/c1-11(2,3)16-6-9-12-8-5-15-4-7(8)10(14)13-9/h4-6H2,1-3H3,(H,12,13,14)
InChIKeySSFZJDQVTBPLGW-UHFFFAOYSA-N
XLogP3.92
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481561
2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481587
2-(cyclopentylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475564
2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475673
6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475751
2-(butan-2-ylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475786
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481657) is 2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CC(C)(C)SCc1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is SSFZJDQVTBPLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S3/c1-11(2,3)16-6-9-12-8-5-15-4-7(8)10(14)13-9/h4-6H2,1-3H3,(H,12,13,14).
What are the key properties of 2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 272.46 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).