6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione

C16H20N2S — CID 106481341

IUPAC6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CCc2ccccc2)[nH]1
InChIInChI=1S/C16H20N2S/c1-12(2)10-14-11-16(19)18-15(17-14)9-8-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,17,18,19)
InChIKeyVCRIPZNOWFZNBL-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.12
Rot. Bonds5

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

6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione (PubChem CID 106481341) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione
PubChem CID106481341
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CCc2ccccc2)[nH]1
InChIInChI=1S/C16H20N2S/c1-12(2)10-14-11-16(19)18-15(17-14)9-8-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,17,18,19)
InChIKeyVCRIPZNOWFZNBL-UHFFFAOYSA-N
XLogP4.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione (CID 106481341) is 6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione is CC(C)Cc1cc(=S)nc(CCc2ccccc2)[nH]1.
What is the InChIKey of 6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione?
The InChIKey is VCRIPZNOWFZNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-12(2)10-14-11-16(19)18-15(17-14)9-8-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,17,18,19).
What are the key properties of 6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione?
6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione has a molecular weight of 272.42 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).