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

C16H24N2S2 — CID 106481694

IUPAC2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC(C)(C)C1CCC(c2nc(=S)c3c([nH]2)CSC3)CC1
InChIInChI=1S/C16H24N2S2/c1-16(2,3)11-6-4-10(5-7-11)14-17-13-9-20-8-12(13)15(19)18-14/h10-11H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyWZROPQLWINNRJK-UHFFFAOYSA-N
MW308.52 g/mol
LogP5.21
Rot. Bonds1

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

2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481694) has the molecular formula C16H24N2S2 and a molecular weight of 308.52 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481694
Molecular FormulaC16H24N2S2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC Name2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC(C)(C)C1CCC(c2nc(=S)c3c([nH]2)CSC3)CC1
InChIInChI=1S/C16H24N2S2/c1-16(2,3)11-6-4-10(5-7-11)14-17-13-9-20-8-12(13)15(19)18-14/h10-11H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyWZROPQLWINNRJK-UHFFFAOYSA-N
XLogP5.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481694) is 2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CC(C)(C)C1CCC(c2nc(=S)c3c([nH]2)CSC3)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is WZROPQLWINNRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S2/c1-16(2,3)11-6-4-10(5-7-11)14-17-13-9-20-8-12(13)15(19)18-14/h10-11H,4-9H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 308.52 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).