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

C13H19BrN2S — CID 106480860

IUPAC5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCC(C)C1CCC(c2ncc(Br)c(=S)[nH]2)CC1
InChIInChI=1S/C13H19BrN2S/c1-8(2)9-3-5-10(6-4-9)12-15-7-11(14)13(17)16-12/h7-10H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyNUIKWYFXANHRKV-UHFFFAOYSA-N
MW315.28 g/mol
LogP4.83
Rot. Bonds2

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

5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione (PubChem CID 106480860) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione
PubChem CID106480860
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCC(C)C1CCC(c2ncc(Br)c(=S)[nH]2)CC1
InChIInChI=1S/C13H19BrN2S/c1-8(2)9-3-5-10(6-4-9)12-15-7-11(14)13(17)16-12/h7-10H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyNUIKWYFXANHRKV-UHFFFAOYSA-N
XLogP4.83
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 54.83
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-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione (CID 106480860) is 5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione is CC(C)C1CCC(c2ncc(Br)c(=S)[nH]2)CC1.
What is the InChIKey of 5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione?
The InChIKey is NUIKWYFXANHRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-8(2)9-3-5-10(6-4-9)12-15-7-11(14)13(17)16-12/h7-10H,3-6H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione?
5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione has a molecular weight of 315.28 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).