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

C14H22N2OS — CID 106475823

IUPAC6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CC2CCCCO2)[nH]1
InChIInChI=1S/C14H22N2OS/c1-14(2,3)11-9-13(18)16-12(15-11)8-10-6-4-5-7-17-10/h9-10H,4-8H2,1-3H3,(H,15,16,18)
InChIKeyPURZCNDPWKQQKN-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.55
Rot. Bonds2

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

6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106475823) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106475823
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CC2CCCCO2)[nH]1
InChIInChI=1S/C14H22N2OS/c1-14(2,3)11-9-13(18)16-12(15-11)8-10-6-4-5-7-17-10/h9-10H,4-8H2,1-3H3,(H,15,16,18)
InChIKeyPURZCNDPWKQQKN-UHFFFAOYSA-N
XLogP3.55
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475064
2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475110
2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475319
2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475367
6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475573
6-tert-butyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475872
6-tert-butyl-2-(2-methoxypropyl)-1H-pyrimidine-4-thione
CID 106475938
6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
CID 106475960
6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476074
6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476128
5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476597
5-ethyl-6-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476892

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione (CID 106475823) is 6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(CC2CCCCO2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is PURZCNDPWKQQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-14(2,3)11-9-13(18)16-12(15-11)8-10-6-4-5-7-17-10/h9-10H,4-8H2,1-3H3,(H,15,16,18).
What are the key properties of 6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 266.41 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).