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

C16H20N2S — CID 106475877

IUPAC6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CCc2ccccc2)[nH]1
InChIInChI=1S/C16H20N2S/c1-16(2,3)13-11-15(19)18-14(17-13)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,17,18,19)
InChIKeyKYWOXXFXZHXJRL-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.22
Rot. Bonds3

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

6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione (PubChem CID 106475877) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione
PubChem CID106475877
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CCc2ccccc2)[nH]1
InChIInChI=1S/C16H20N2S/c1-16(2,3)13-11-15(19)18-14(17-13)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,17,18,19)
InChIKeyKYWOXXFXZHXJRL-UHFFFAOYSA-N
XLogP4.22
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione
CID 106481341
6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106475839
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475853
5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480071
6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612
6-methyl-2-(2-phenylpropan-2-yl)-1H-pyrimidine-4-thione
CID 106475639
tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate
CID 139062819
6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione
CID 106475667
6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106475907
5,6-difluoro-2-(2-phenylethyl)-1H-benzimidazole
CID 60978368
6-tert-butyl-2-(1-methoxypropyl)-1H-pyrimidine-4-thione
CID 106475976
6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione
CID 106475996

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione (CID 106475877) is 6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(CCc2ccccc2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione?
The InChIKey is KYWOXXFXZHXJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-16(2,3)13-11-15(19)18-14(17-13)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,17,18,19).
What are the key properties of 6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione has a molecular weight of 272.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).