2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione

C12H20N2OS — CID 106476222

IUPAC2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCCC(OCC)c1nc(=S)cc(CC)[nH]1
InChIInChI=1S/C12H20N2OS/c1-4-7-10(15-6-3)12-13-9(5-2)8-11(16)14-12/h8,10H,4-7H2,1-3H3,(H,13,14,16)
InChIKeyHKCLBWFLWVXQMF-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.58
Rot. Bonds6

About 2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione

2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476222) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476222
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCCC(OCC)c1nc(=S)cc(CC)[nH]1
InChIInChI=1S/C12H20N2OS/c1-4-7-10(15-6-3)12-13-9(5-2)8-11(16)14-12/h8,10H,4-7H2,1-3H3,(H,13,14,16)
InChIKeyHKCLBWFLWVXQMF-UHFFFAOYSA-N
XLogP3.58
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475074
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-[cyclopropyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475104
2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475110
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
2-(2-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475178

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione (CID 106476222) is 2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione is CCCC(OCC)c1nc(=S)cc(CC)[nH]1.
What is the InChIKey of 2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is HKCLBWFLWVXQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-4-7-10(15-6-3)12-13-9(5-2)8-11(16)14-12/h8,10H,4-7H2,1-3H3,(H,13,14,16).
What are the key properties of 2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione?
2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 240.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxybutyl)-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).