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

C13H19BrN2S2 — CID 106480009

IUPAC5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(CSC2CCCC2)nc(=S)c1Br
InChIInChI=1S/C13H19BrN2S2/c1-8(2)12-11(14)13(17)16-10(15-12)7-18-9-5-3-4-6-9/h8-9H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyPCOWRLLKYUZLJE-UHFFFAOYSA-N
MW347.35 g/mol
LogP5.20
Rot. Bonds4

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

5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480009) has the molecular formula C13H19BrN2S2 and a molecular weight of 347.35 g/mol. Its IUPAC name is 5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480009
Molecular FormulaC13H19BrN2S2
Molecular Weight347.35 g/mol
Exact Mass346.02
IUPAC Name5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(CSC2CCCC2)nc(=S)c1Br
InChIInChI=1S/C13H19BrN2S2/c1-8(2)12-11(14)13(17)16-10(15-12)7-18-9-5-3-4-6-9/h8-9H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyPCOWRLLKYUZLJE-UHFFFAOYSA-N
XLogP5.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.35
LogP ≤ 55.20
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-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480009) is 5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(CSC2CCCC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is PCOWRLLKYUZLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S2/c1-8(2)12-11(14)13(17)16-10(15-12)7-18-9-5-3-4-6-9/h8-9H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 347.35 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).