5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione

C15H17BrN2S2 — CID 106478948

IUPAC5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESCC(C)CSCc1nc(=S)c(Br)c(-c2ccccc2)[nH]1
InChIInChI=1S/C15H17BrN2S2/c1-10(2)8-20-9-12-17-14(13(16)15(19)18-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyLIKHSPNSLBIUBP-UHFFFAOYSA-N
MW369.35 g/mol
LogP5.46
Rot. Bonds5

About 5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione

5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106478948) has the molecular formula C15H17BrN2S2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106478948
Molecular FormulaC15H17BrN2S2
Molecular Weight369.35 g/mol
Exact Mass368.00
IUPAC Name5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESCC(C)CSCc1nc(=S)c(Br)c(-c2ccccc2)[nH]1
InChIInChI=1S/C15H17BrN2S2/c1-10(2)8-20-9-12-17-14(13(16)15(19)18-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyLIKHSPNSLBIUBP-UHFFFAOYSA-N
XLogP5.46
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.35
LogP ≤ 55.46
H-Bond Donors ≤ 51
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-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione (CID 106478948) is 5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione is CC(C)CSCc1nc(=S)c(Br)c(-c2ccccc2)[nH]1.
What is the InChIKey of 5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is LIKHSPNSLBIUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S2/c1-10(2)8-20-9-12-17-14(13(16)15(19)18-12)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-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione?
5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 369.35 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).