5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione

C12H20N2OS — CID 106476926

IUPAC5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCCC(OC)c1nc(=S)c(CC)c(C)[nH]1
InChIInChI=1S/C12H20N2OS/c1-5-7-10(15-4)11-13-8(3)9(6-2)12(16)14-11/h10H,5-7H2,1-4H3,(H,13,14,16)
InChIKeyXKLKHQNKSBNWAB-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.50
Rot. Bonds5

About 5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione

5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476926) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476926
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCCC(OC)c1nc(=S)c(CC)c(C)[nH]1
InChIInChI=1S/C12H20N2OS/c1-5-7-10(15-4)11-13-8(3)9(6-2)12(16)14-11/h10H,5-7H2,1-4H3,(H,13,14,16)
InChIKeyXKLKHQNKSBNWAB-UHFFFAOYSA-N
XLogP3.50
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.50
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-[cyclopropyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475104
2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475143
2-(1-methoxyethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475208
2-(1-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475216
2-(1-methoxy-2-methylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475217
2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475219
2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475360
2-(1-ethoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475398
2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475401
2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475435
2-(1-methoxyethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475462
2-(1-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475470

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione (CID 106476926) is 5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione is CCCC(OC)c1nc(=S)c(CC)c(C)[nH]1.
What is the InChIKey of 5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is XKLKHQNKSBNWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-5-7-10(15-4)11-13-8(3)9(6-2)12(16)14-11/h10H,5-7H2,1-4H3,(H,13,14,16).
What are the key properties of 5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione?
5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 240.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).