6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione

C12H19N3OS — CID 106475876

IUPAC6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(N2CCOCC2)[nH]1
InChIInChI=1S/C12H19N3OS/c1-12(2,3)9-8-10(17)14-11(13-9)15-4-6-16-7-5-15/h8H,4-7H2,1-3H3,(H,13,14,17)
InChIKeyBRLKDFYVQZPEBP-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.27
Rot. Bonds1

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

6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione (PubChem CID 106475876) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
PubChem CID106475876
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(N2CCOCC2)[nH]1
InChIInChI=1S/C12H19N3OS/c1-12(2,3)9-8-10(17)14-11(13-9)15-4-6-16-7-5-15/h8H,4-7H2,1-3H3,(H,13,14,17)
InChIKeyBRLKDFYVQZPEBP-UHFFFAOYSA-N
XLogP2.27
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.27
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

4-(4,6-Dimethyl-1,4-dihydropyrimidin-2-yl)morpholine
CID 173125912
6-methyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 17606458
2-morpholin-4-yl-6-propyl-1H-pyrimidine-4-thione
CID 106475115
2-morpholin-4-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475372
6-ethyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106476133
5-ethyl-6-methyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106476897
6-ethyl-5-methyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106478155
6-cyclopropyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106478410
5-bromo-6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106479570
5-bromo-6-ethyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106479808
6-methyl-2-morpholin-4-yl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 113839309
5-bromo-2-morpholin-4-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 113839604

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione (CID 106475876) is 6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(N2CCOCC2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione?
The InChIKey is BRLKDFYVQZPEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-12(2,3)9-8-10(17)14-11(13-9)15-4-6-16-7-5-15/h8H,4-7H2,1-3H3,(H,13,14,17).
What are the key properties of 6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione?
6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione has a molecular weight of 253.37 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-morpholin-4-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).