2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C17H28N2OS — CID 106481437

IUPAC2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)cc(CC(C)C)[nH]2)CCCCCC1
InChIInChI=1S/C17H28N2OS/c1-4-20-17(9-7-5-6-8-10-17)16-18-14(11-13(2)3)12-15(21)19-16/h12-13H,4-11H2,1-3H3,(H,18,19,21)
InChIKeyOVEFBLWSUNJHRO-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.92
Rot. Bonds5

About 2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione

2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481437) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481437
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)cc(CC(C)C)[nH]2)CCCCCC1
InChIInChI=1S/C17H28N2OS/c1-4-20-17(9-7-5-6-8-10-17)16-18-14(11-13(2)3)12-15(21)19-16/h12-13H,4-11H2,1-3H3,(H,18,19,21)
InChIKeyOVEFBLWSUNJHRO-UHFFFAOYSA-N
XLogP4.92
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-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

Related Compounds

2-(1-methoxy-4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475066
2-(1-methoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475067
2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475084
2-(1-methoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475088
2-[cyclohexyl(ethoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475103
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475142
2-(1-ethoxy-3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475144
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475179
2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475213
2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475218
2-(1-ethoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475220
2-(1-ethoxy-4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475221

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481437) is 2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CCOC1(c2nc(=S)cc(CC(C)C)[nH]2)CCCCCC1.
What is the InChIKey of 2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is OVEFBLWSUNJHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-4-20-17(9-7-5-6-8-10-17)16-18-14(11-13(2)3)12-15(21)19-16/h12-13H,4-11H2,1-3H3,(H,18,19,21).
What are the key properties of 2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 308.49 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycycloheptyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).