6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione

C14H16N2OS — CID 106519411

IUPAC6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCc1cccc(-c2cc(=S)nc(COC)[nH]2)c1
InChIInChI=1S/C14H16N2OS/c1-3-10-5-4-6-11(7-10)12-8-14(18)16-13(15-12)9-17-2/h4-8H,3,9H2,1-2H3,(H,15,16,18)
InChIKeyBBQLKMWWOVGCPX-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.51
Rot. Bonds4

About 6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione

6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106519411) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106519411
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCc1cccc(-c2cc(=S)nc(COC)[nH]2)c1
InChIInChI=1S/C14H16N2OS/c1-3-10-5-4-6-11(7-10)12-8-14(18)16-13(15-12)9-17-2/h4-8H,3,9H2,1-2H3,(H,15,16,18)
InChIKeyBBQLKMWWOVGCPX-UHFFFAOYSA-N
XLogP3.51
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.51
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-(methoxymethyl)-6-naphthalen-2-yl-1H-pyrimidine-4-thione
CID 106514869
2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione
CID 106515751
6-(4-ethoxyphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106514276
2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
CID 106515355
2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione
CID 106519589
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106515269
6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione
CID 106522105
2-(methoxymethyl)-6-(5-methylthiophen-3-yl)-1H-pyrimidine-4-thione
CID 106518568
2-(methoxymethyl)-6-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106514496
6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106515818
3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile
CID 106514412
6-(3-ethylphenyl)-1H-pyrimidine-4-thione
CID 106519409

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106519411) is 6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione is CCc1cccc(-c2cc(=S)nc(COC)[nH]2)c1.
What is the InChIKey of 6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is BBQLKMWWOVGCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-3-10-5-4-6-11(7-10)12-8-14(18)16-13(15-12)9-17-2/h4-8H,3,9H2,1-2H3,(H,15,16,18).
What are the key properties of 6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 260.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).