5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione

C15H21BrN2S2 — CID 106482052

IUPAC5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESS=c1nc(CSC2CCCC2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C15H21BrN2S2/c16-13-14(10-5-1-2-6-10)17-12(18-15(13)19)9-20-11-7-3-4-8-11/h10-11H,1-9H2,(H,17,18,19)
InChIKeyHJGOAXQNJLUWII-UHFFFAOYSA-N
MW373.39 g/mol
LogP5.74
Rot. Bonds4

About 5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione

5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106482052) has the molecular formula C15H21BrN2S2 and a molecular weight of 373.39 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106482052
Molecular FormulaC15H21BrN2S2
Molecular Weight373.39 g/mol
Exact Mass372.03
IUPAC Name5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESS=c1nc(CSC2CCCC2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C15H21BrN2S2/c16-13-14(10-5-1-2-6-10)17-12(18-15(13)19)9-20-11-7-3-4-8-11/h10-11H,1-9H2,(H,17,18,19)
InChIKeyHJGOAXQNJLUWII-UHFFFAOYSA-N
XLogP5.74
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.39
LogP ≤ 55.74
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-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106482052) is 5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione is S=c1nc(CSC2CCCC2)[nH]c(C2CCCC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is HJGOAXQNJLUWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S2/c16-13-14(10-5-1-2-6-10)17-12(18-15(13)19)9-20-11-7-3-4-8-11/h10-11H,1-9H2,(H,17,18,19).
What are the key properties of 5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 373.39 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopentyl-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).