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

C10H13BrN2OS — CID 106480917

IUPAC5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione
SMILESCCOC(c1ncc(Br)c(=S)[nH]1)C1CC1
InChIInChI=1S/C10H13BrN2OS/c1-2-14-8(6-3-4-6)9-12-5-7(11)10(15)13-9/h5-6,8H,2-4H2,1H3,(H,12,13,15)
InChIKeyBJIKSYLLBBANER-UHFFFAOYSA-N
MW289.20 g/mol
LogP3.39
Rot. Bonds4

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

5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione (PubChem CID 106480917) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione
PubChem CID106480917
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione
SMILESCCOC(c1ncc(Br)c(=S)[nH]1)C1CC1
InChIInChI=1S/C10H13BrN2OS/c1-2-14-8(6-3-4-6)9-12-5-7(11)10(15)13-9/h5-6,8H,2-4H2,1H3,(H,12,13,15)
InChIKeyBJIKSYLLBBANER-UHFFFAOYSA-N
XLogP3.39
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione (CID 106480917) is 5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione is CCOC(c1ncc(Br)c(=S)[nH]1)C1CC1.
What is the InChIKey of 5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione?
The InChIKey is BJIKSYLLBBANER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c1-2-14-8(6-3-4-6)9-12-5-7(11)10(15)13-9/h5-6,8H,2-4H2,1H3,(H,12,13,15).
What are the key properties of 5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione?
5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione has a molecular weight of 289.20 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).