5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione

C11H15BrN2S2 — CID 106480899

IUPAC5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(CSC2CCCCC2)ncc1Br
InChIInChI=1S/C11H15BrN2S2/c12-9-6-13-10(14-11(9)15)7-16-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,13,14,15)
InChIKeyUCLZLONCBRKVMB-UHFFFAOYSA-N
MW319.29 g/mol
LogP4.47
Rot. Bonds3

About 5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione

5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106480899) has the molecular formula C11H15BrN2S2 and a molecular weight of 319.29 g/mol. Its IUPAC name is 5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione
PubChem CID106480899
Molecular FormulaC11H15BrN2S2
Molecular Weight319.29 g/mol
Exact Mass317.99
IUPAC Name5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(CSC2CCCCC2)ncc1Br
InChIInChI=1S/C11H15BrN2S2/c12-9-6-13-10(14-11(9)15)7-16-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,13,14,15)
InChIKeyUCLZLONCBRKVMB-UHFFFAOYSA-N
XLogP4.47
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 54.47
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-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione (CID 106480899) is 5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione is S=c1[nH]c(CSC2CCCCC2)ncc1Br.
What is the InChIKey of 5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is UCLZLONCBRKVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S2/c12-9-6-13-10(14-11(9)15)7-16-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,13,14,15).
What are the key properties of 5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione?
5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 319.29 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).