2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione

C13H20N2OS — CID 106475435

IUPAC2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)cc(C(C)C)[nH]1)C1CC1
InChIInChI=1S/C13H20N2OS/c1-4-16-12(9-5-6-9)13-14-10(8(2)3)7-11(17)15-13/h7-9,12H,4-6H2,1-3H3,(H,14,15,17)
InChIKeyMHUZENXAIBVERV-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.75
Rot. Bonds5

About 2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione

2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475435) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475435
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)cc(C(C)C)[nH]1)C1CC1
InChIInChI=1S/C13H20N2OS/c1-4-16-12(9-5-6-9)13-14-10(8(2)3)7-11(17)15-13/h7-9,12H,4-6H2,1-3H3,(H,14,15,17)
InChIKeyMHUZENXAIBVERV-UHFFFAOYSA-N
XLogP3.75
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-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 2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475435) is 2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione is CCOC(c1nc(=S)cc(C(C)C)[nH]1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is MHUZENXAIBVERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-16-12(9-5-6-9)13-14-10(8(2)3)7-11(17)15-13/h7-9,12H,4-6H2,1-3H3,(H,14,15,17).
What are the key properties of 2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 252.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).