6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione

C12H14N2S2 — CID 106475909

IUPAC6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(-c2ccsc2)[nH]1
InChIInChI=1S/C12H14N2S2/c1-12(2,3)9-6-10(15)14-11(13-9)8-4-5-16-7-8/h4-7H,1-3H3,(H,13,14,15)
InChIKeyNHTKFFGOUYYTOZ-UHFFFAOYSA-N
MW250.39 g/mol
LogP4.17
Rot. Bonds1

About 6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione

6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione (PubChem CID 106475909) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione
PubChem CID106475909
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(-c2ccsc2)[nH]1
InChIInChI=1S/C12H14N2S2/c1-12(2,3)9-6-10(15)14-11(13-9)8-4-5-16-7-8/h4-7H,1-3H3,(H,13,14,15)
InChIKeyNHTKFFGOUYYTOZ-UHFFFAOYSA-N
XLogP4.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 54.17
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 6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione (CID 106475909) is 6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(-c2ccsc2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione?
The InChIKey is NHTKFFGOUYYTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S2/c1-12(2,3)9-6-10(15)14-11(13-9)8-4-5-16-7-8/h4-7H,1-3H3,(H,13,14,15).
What are the key properties of 6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione?
6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione has a molecular weight of 250.39 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).