6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione

C14H16N2S — CID 106516644

IUPAC6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1ccc(-c2cc(=S)nc[nH]2)cc1
InChIInChI=1S/C14H16N2S/c1-14(2,3)11-6-4-10(5-7-11)12-8-13(17)16-9-15-12/h4-9H,1-3H3,(H,15,16,17)
InChIKeyYIFFWOSDTVDIAM-UHFFFAOYSA-N
MW244.36 g/mol
LogP4.10
Rot. Bonds1

About 6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione

6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione (PubChem CID 106516644) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione
PubChem CID106516644
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1ccc(-c2cc(=S)nc[nH]2)cc1
InChIInChI=1S/C14H16N2S/c1-14(2,3)11-6-4-10(5-7-11)12-8-13(17)16-9-15-12/h4-9H,1-3H3,(H,15,16,17)
InChIKeyYIFFWOSDTVDIAM-UHFFFAOYSA-N
XLogP4.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 54.10
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-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 107292703
6-tert-butyl-1H-pyrimidine-4-thione
CID 106475912
6-(3-ethylphenyl)-1H-pyrimidine-4-thione
CID 106519409
6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 63897909
4-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1H-pyrrole
CID 67534335
6-(2-fluoro-3-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106520556
2-[5-(4-tert-butylphenyl)-1H-imidazol-2-yl]propan-2-ol
CID 116881349
5-(4-tert-butylphenyl)-2H-benzotriazole
CID 126668358
5-(4-tert-butylphenyl)-N-cyclopropyl-1H-pyrazol-3-amine
CID 63530445
4-(4-tert-butylphenyl)-5-methoxy-1H-pyrimidin-6-one
CID 136692477
4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one
CID 136692482
6-amino-1H-pyrimidine-4-thione
CID 3813846

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione (CID 106516644) is 6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione is CC(C)(C)c1ccc(-c2cc(=S)nc[nH]2)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione?
The InChIKey is YIFFWOSDTVDIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-14(2,3)11-6-4-10(5-7-11)12-8-13(17)16-9-15-12/h4-9H,1-3H3,(H,15,16,17).
What are the key properties of 6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione?
6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione has a molecular weight of 244.36 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106516644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).