5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C15H17BrN2S — CID 106480071

IUPAC5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(CCc2ccccc2)nc(=S)c1Br
InChIInChI=1S/C15H17BrN2S/c1-10(2)14-13(16)15(19)18-12(17-14)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyQKOLBYPRVRXULR-UHFFFAOYSA-N
MW337.29 g/mol
LogP4.81
Rot. Bonds4

About 5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480071) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480071
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(CCc2ccccc2)nc(=S)c1Br
InChIInChI=1S/C15H17BrN2S/c1-10(2)14-13(16)15(19)18-12(17-14)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyQKOLBYPRVRXULR-UHFFFAOYSA-N
XLogP4.81
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 54.81
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 5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480071) is 5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(CCc2ccccc2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is QKOLBYPRVRXULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/c1-10(2)14-13(16)15(19)18-12(17-14)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,17,18,19).
What are the key properties of 5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 337.29 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).