6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione

C12H19N3OS — CID 82457297

IUPAC6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NCC2CCCO2)[nH]1
InChIInChI=1S/C12H19N3OS/c1-8(2)12-14-10(6-11(17)15-12)13-7-9-4-3-5-16-9/h6,8-9H,3-5,7H2,1-2H3,(H2,13,14,15,17)
InChIKeyLBLMEYCZEQTXAY-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.85
Rot. Bonds4

About 6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione

6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 82457297) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID82457297
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NCC2CCCO2)[nH]1
InChIInChI=1S/C12H19N3OS/c1-8(2)12-14-10(6-11(17)15-12)13-7-9-4-3-5-16-9/h6,8-9H,3-5,7H2,1-2H3,(H2,13,14,15,17)
InChIKeyLBLMEYCZEQTXAY-UHFFFAOYSA-N
XLogP2.85
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.85
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

6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457111
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-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
2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457570
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

Frequently Asked Questions

What is the IUPAC name of 6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (CID 82457297) is 6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1nc(=S)cc(NCC2CCCO2)[nH]1.
What is the InChIKey of 6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is LBLMEYCZEQTXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-8(2)12-14-10(6-11(17)15-12)13-7-9-4-3-5-16-9/h6,8-9H,3-5,7H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 253.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxolan-2-ylmethylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).