5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione

C9H11BrN2OS — CID 106480834

IUPAC5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione
SMILESCOC(c1ncc(Br)c(=S)[nH]1)C1CC1
InChIInChI=1S/C9H11BrN2OS/c1-13-7(5-2-3-5)8-11-4-6(10)9(14)12-8/h4-5,7H,2-3H2,1H3,(H,11,12,14)
InChIKeyOUDFOKQGDUTAQR-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.00
Rot. Bonds3

About 5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione

5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione (PubChem CID 106480834) has the molecular formula C9H11BrN2OS and a molecular weight of 275.17 g/mol. Its IUPAC name is 5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione
PubChem CID106480834
Molecular FormulaC9H11BrN2OS
Molecular Weight275.17 g/mol
Exact Mass273.98
IUPAC Name5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione
SMILESCOC(c1ncc(Br)c(=S)[nH]1)C1CC1
InChIInChI=1S/C9H11BrN2OS/c1-13-7(5-2-3-5)8-11-4-6(10)9(14)12-8/h4-5,7H,2-3H2,1H3,(H,11,12,14)
InChIKeyOUDFOKQGDUTAQR-UHFFFAOYSA-N
XLogP3.00
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.00
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-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione (CID 106480834) is 5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione is COC(c1ncc(Br)c(=S)[nH]1)C1CC1.
What is the InChIKey of 5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione?
The InChIKey is OUDFOKQGDUTAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2OS/c1-13-7(5-2-3-5)8-11-4-6(10)9(14)12-8/h4-5,7H,2-3H2,1H3,(H,11,12,14).
What are the key properties of 5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione?
5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione has a molecular weight of 275.17 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).