2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

C14H24N2OS — CID 106475428

IUPAC2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC(CC)(CC)c1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C14H24N2OS/c1-6-14(7-2,17-8-3)13-15-11(10(4)5)9-12(18)16-13/h9-10H,6-8H2,1-5H3,(H,15,16,18)
InChIKeyIMLNWNYLFSROEU-UHFFFAOYSA-N
MW268.43 g/mol
LogP4.31
Rot. Bonds6

About 2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475428) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475428
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC(CC)(CC)c1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C14H24N2OS/c1-6-14(7-2,17-8-3)13-15-11(10(4)5)9-12(18)16-13/h9-10H,6-8H2,1-5H3,(H,15,16,18)
InChIKeyIMLNWNYLFSROEU-UHFFFAOYSA-N
XLogP4.31
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-ethoxypentan-3-yl)-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

Related Compounds

2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475074
2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475084
2-(2-ethoxybutan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475090
2-(3-methoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475091
2-(4-methoxyoxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475102
2-[cyclopropyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475104
2-(1-ethoxyethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475129
2-(1-ethoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475140
2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475143
2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475145
2-(3-ethoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475174
2-(1-methoxycyclobutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475175

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475428) is 2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is CCOC(CC)(CC)c1nc(=S)cc(C(C)C)[nH]1.
What is the InChIKey of 2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is IMLNWNYLFSROEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-6-14(7-2,17-8-3)13-15-11(10(4)5)9-12(18)16-13/h9-10H,6-8H2,1-5H3,(H,15,16,18).
What are the key properties of 2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 268.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).