5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione

C10H13BrN2S — CID 106480880

IUPAC5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CCCCC2)ncc1Br
InChIInChI=1S/C10H13BrN2S/c11-8-6-12-9(13-10(8)14)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13,14)
InChIKeyRTZDQEDIQZYETO-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.95
Rot. Bonds1

About 5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione

5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione (PubChem CID 106480880) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione
PubChem CID106480880
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CCCCC2)ncc1Br
InChIInChI=1S/C10H13BrN2S/c11-8-6-12-9(13-10(8)14)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13,14)
InChIKeyRTZDQEDIQZYETO-UHFFFAOYSA-N
XLogP3.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclohexyl-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione (CID 106480880) is 5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione is S=c1[nH]c(C2CCCCC2)ncc1Br.
What is the InChIKey of 5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione?
The InChIKey is RTZDQEDIQZYETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c11-8-6-12-9(13-10(8)14)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13,14).
What are the key properties of 5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione?
5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione has a molecular weight of 273.20 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cyclohexyl-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).