6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione

C12H18N2OS2 — CID 106478040

IUPAC6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CSCCO2)nc(=S)c1C(C)C
InChIInChI=1S/C12H18N2OS2/c1-7(2)10-8(3)13-11(14-12(10)16)9-6-17-5-4-15-9/h7,9H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyYOMLTSOZZPAZHV-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.38
Rot. Bonds2

About 6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione

6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106478040) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106478040
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CSCCO2)nc(=S)c1C(C)C
InChIInChI=1S/C12H18N2OS2/c1-7(2)10-8(3)13-11(14-12(10)16)9-6-17-5-4-15-9/h7,9H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyYOMLTSOZZPAZHV-UHFFFAOYSA-N
XLogP3.38
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.38
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

2-(1,4-oxathian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475253
2-(1,4-oxathian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475507
6-tert-butyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106476012
6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106476255
5,6-dimethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106476779
2-(1-ethoxyethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476912
2-(1-ethoxypropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476923
5-ethyl-2-(1-methoxy-2-methylpropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476995
5-ethyl-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106477031
2-(1-ethoxy-2-methylpropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477037
2-(1,4-Oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477539
2-(1-ethoxyethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477918

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106478040) is 6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CSCCO2)nc(=S)c1C(C)C.
What is the InChIKey of 6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is YOMLTSOZZPAZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-7(2)10-8(3)13-11(14-12(10)16)9-6-17-5-4-15-9/h7,9H,4-6H2,1-3H3,(H,13,14,16).
What are the key properties of 6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 270.42 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).