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

C10H14N2S2 — CID 106481536

IUPAC2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C10H14N2S2/c1-10(2,3)9-11-7-5-14-4-6(7)8(13)12-9/h4-5H2,1-3H3,(H,11,12,13)
InChIKeyFOOLUGSJADPMJX-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.18
Rot. Bonds

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

2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481536) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481536
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C10H14N2S2/c1-10(2,3)9-11-7-5-14-4-6(7)8(13)12-9/h4-5H2,1-3H3,(H,11,12,13)
InChIKeyFOOLUGSJADPMJX-UHFFFAOYSA-N
XLogP3.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-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
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
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-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476797
5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476807
2-(butan-2-ylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476808
2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476809

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481536) is 2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CC(C)(C)c1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is FOOLUGSJADPMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-10(2,3)9-11-7-5-14-4-6(7)8(13)12-9/h4-5H2,1-3H3,(H,11,12,13).
What are the key properties of 2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 226.37 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).