6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione

C14H16N2S — CID 82085583

IUPAC6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione
SMILESCCC(C)c1ccc(-c2ccnc(=S)[nH]2)cc1
InChIInChI=1S/C14H16N2S/c1-3-10(2)11-4-6-12(7-5-11)13-8-9-15-14(17)16-13/h4-10H,3H2,1-2H3,(H,15,16,17)
InChIKeyPZWRZGIMGUAFHE-UHFFFAOYSA-N
MW244.36 g/mol
LogP4.32
Rot. Bonds3

About 6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione

6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione (PubChem CID 82085583) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione
PubChem CID82085583
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione
SMILESCCC(C)c1ccc(-c2ccnc(=S)[nH]2)cc1
InChIInChI=1S/C14H16N2S/c1-3-10(2)11-4-6-12(7-5-11)13-8-9-15-14(17)16-13/h4-10H,3H2,1-2H3,(H,15,16,17)
InChIKeyPZWRZGIMGUAFHE-UHFFFAOYSA-N
XLogP4.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 54.32
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

N-[[5-(4-butan-2-ylphenyl)-1H-imidazol-2-yl]methyl]ethanamine
CID 116877297
2,4,6-tris(4-butan-2-ylphenyl)-1,3,5-triazine
CID 58250690
2,4,6-tris[4-(4-butan-2-ylphenyl)phenyl]-1,3,5-triazine
CID 58250718
5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82089274
2-butan-2-yl-1H-pyrimidine-6-thione
CID 106476513
6-propyl-1H-pyrimidine-2-thione
CID 12858767
1-butan-2-yl-4-fluorobenzene
CID 11829648
(4-butan-2-ylphenyl)azanium chloride
CID 91157612
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
5-butan-2-yl-1H-pyridine-2-thione
CID 174827334
2-[3-(4-butan-2-ylphenyl)pyrazin-2-yl]acetic acid
CID 82488188
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226

Frequently Asked Questions

What is the IUPAC name of 6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione (CID 82085583) is 6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione is CCC(C)c1ccc(-c2ccnc(=S)[nH]2)cc1.
What is the InChIKey of 6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione?
The InChIKey is PZWRZGIMGUAFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-3-10(2)11-4-6-12(7-5-11)13-8-9-15-14(17)16-13/h4-10H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione?
6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione has a molecular weight of 244.36 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 82085583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).