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

C10H13BrN2S2 — CID 106480776

IUPAC5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(CSC2CCCC2)ncc1Br
InChIInChI=1S/C10H13BrN2S2/c11-8-5-12-9(13-10(8)14)6-15-7-3-1-2-4-7/h5,7H,1-4,6H2,(H,12,13,14)
InChIKeyNJQUCIZZMHLHPK-UHFFFAOYSA-N
MW305.27 g/mol
LogP4.08
Rot. Bonds3

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

5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106480776) has the molecular formula C10H13BrN2S2 and a molecular weight of 305.27 g/mol. Its IUPAC name is 5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione
PubChem CID106480776
Molecular FormulaC10H13BrN2S2
Molecular Weight305.27 g/mol
Exact Mass303.97
IUPAC Name5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(CSC2CCCC2)ncc1Br
InChIInChI=1S/C10H13BrN2S2/c11-8-5-12-9(13-10(8)14)6-15-7-3-1-2-4-7/h5,7H,1-4,6H2,(H,12,13,14)
InChIKeyNJQUCIZZMHLHPK-UHFFFAOYSA-N
XLogP4.08
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 54.08
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)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione (CID 106480776) is 5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione is S=c1[nH]c(CSC2CCCC2)ncc1Br.
What is the InChIKey of 5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is NJQUCIZZMHLHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S2/c11-8-5-12-9(13-10(8)14)6-15-7-3-1-2-4-7/h5,7H,1-4,6H2,(H,12,13,14).
What are the key properties of 5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione?
5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 305.27 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).