6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione

C12H19N3OS — CID 82457590

IUPAC6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)Nc1cc(=S)nc(C2CCCO2)[nH]1
InChIInChI=1S/C12H19N3OS/c1-12(2,3)15-9-7-10(17)14-11(13-9)8-5-4-6-16-8/h7-8H,4-6H2,1-3H3,(H2,13,14,15,17)
InChIKeyPTBNOSVCMDSGHC-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.20
Rot. Bonds2

About 6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione

6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 82457590) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
PubChem CID82457590
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)Nc1cc(=S)nc(C2CCCO2)[nH]1
InChIInChI=1S/C12H19N3OS/c1-12(2,3)15-9-7-10(17)14-11(13-9)8-5-4-6-16-8/h7-8H,4-6H2,1-3H3,(H2,13,14,15,17)
InChIKeyPTBNOSVCMDSGHC-UHFFFAOYSA-N
XLogP3.20
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457174
2-ethyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457236
6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457297
6-(oxolan-2-ylmethylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457354
2-tert-butyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457408
2-(methoxymethyl)-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457463
2-cyclopropyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457521
6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 82457583
6-(ethylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 82457584
2-(oxolan-2-yl)-6-(propan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457585
6-(cyclopropylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 82457586
6-(hexylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 82457587

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione (CID 82457590) is 6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione is CC(C)(C)Nc1cc(=S)nc(C2CCCO2)[nH]1.
What is the InChIKey of 6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is PTBNOSVCMDSGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-12(2,3)15-9-7-10(17)14-11(13-9)8-5-4-6-16-8/h7-8H,4-6H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 253.37 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).