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

C16H17BrN2S2 — CID 106482141

IUPAC5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESS=c1nc(CSc2ccccc2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C16H17BrN2S2/c17-14-15(11-6-4-5-7-11)18-13(19-16(14)20)10-21-12-8-2-1-3-9-12/h1-3,8-9,11H,4-7,10H2,(H,18,19,20)
InChIKeyNCVCNNFMVAYRET-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.85
Rot. Bonds4

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

5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106482141) has the molecular formula C16H17BrN2S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106482141
Molecular FormulaC16H17BrN2S2
Molecular Weight381.36 g/mol
Exact Mass380.00
IUPAC Name5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESS=c1nc(CSc2ccccc2)[nH]c(C2CCCC2)c1Br
InChIInChI=1S/C16H17BrN2S2/c17-14-15(11-6-4-5-7-11)18-13(19-16(14)20)10-21-12-8-2-1-3-9-12/h1-3,8-9,11H,4-7,10H2,(H,18,19,20)
InChIKeyNCVCNNFMVAYRET-UHFFFAOYSA-N
XLogP5.85
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.85
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-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106482141) is 5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione is S=c1nc(CSc2ccccc2)[nH]c(C2CCCC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is NCVCNNFMVAYRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S2/c17-14-15(11-6-4-5-7-11)18-13(19-16(14)20)10-21-12-8-2-1-3-9-12/h1-3,8-9,11H,4-7,10H2,(H,18,19,20).
What are the key properties of 5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 381.36 g/mol, XLogP of 5.85, 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-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).