5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione

C15H18N2OS — CID 175113259

IUPAC5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione
SMILESCCCCc1c(-c2ccc(O)cc2)nc(=S)[nH]c1C
InChIInChI=1S/C15H18N2OS/c1-3-4-5-13-10(2)16-15(19)17-14(13)11-6-8-12(18)9-7-11/h6-9,18H,3-5H2,1-2H3,(H,16,17,19)
InChIKeyWIXHZDXRCPRRRU-UHFFFAOYSA-N
MW274.39 g/mol
LogP4.16
Rot. Bonds4

About 5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione

5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione (PubChem CID 175113259) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione
PubChem CID175113259
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione
SMILESCCCCc1c(-c2ccc(O)cc2)nc(=S)[nH]c1C
InChIInChI=1S/C15H18N2OS/c1-3-4-5-13-10(2)16-15(19)17-14(13)11-6-8-12(18)9-7-11/h6-9,18H,3-5H2,1-2H3,(H,16,17,19)
InChIKeyWIXHZDXRCPRRRU-UHFFFAOYSA-N
XLogP4.16
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione (CID 175113259) is 5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione is CCCCc1c(-c2ccc(O)cc2)nc(=S)[nH]c1C.
What is the InChIKey of 5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione?
The InChIKey is WIXHZDXRCPRRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-3-4-5-13-10(2)16-15(19)17-14(13)11-6-8-12(18)9-7-11/h6-9,18H,3-5H2,1-2H3,(H,16,17,19).
What are the key properties of 5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione?
5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione has a molecular weight of 274.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(4-hydroxyphenyl)-6-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 175113259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).