6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione

C12H20N2OS — CID 106475891

IUPAC6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione
SMILESCCOC(C)c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2OS/c1-6-15-8(2)11-13-9(12(3,4)5)7-10(16)14-11/h7-8H,6H2,1-5H3,(H,13,14,16)
InChIKeyOYDQDJOTPSHUAW-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.53
Rot. Bonds3

About 6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione (PubChem CID 106475891) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione
PubChem CID106475891
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione
SMILESCCOC(C)c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2OS/c1-6-15-8(2)11-13-9(12(3,4)5)7-10(16)14-11/h7-8H,6H2,1-5H3,(H,13,14,16)
InChIKeyOYDQDJOTPSHUAW-UHFFFAOYSA-N
XLogP3.53
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.53
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-(1-ethoxyethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione (CID 106475891) is 6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione is CCOC(C)c1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione?
The InChIKey is OYDQDJOTPSHUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-6-15-8(2)11-13-9(12(3,4)5)7-10(16)14-11/h7-8H,6H2,1-5H3,(H,13,14,16).
What are the key properties of 6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione has a molecular weight of 240.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(1-ethoxyethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).