6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione

C12H20N2OS — CID 106476106

IUPAC6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C(CC)(CC)OC)[nH]1
InChIInChI=1S/C12H20N2OS/c1-5-9-8-10(16)14-11(13-9)12(6-2,7-3)15-4/h8H,5-7H2,1-4H3,(H,13,14,16)
InChIKeyQRLZUMIFHGUMKK-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.36
Rot. Bonds5

About 6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione

6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106476106) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione
PubChem CID106476106
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C(CC)(CC)OC)[nH]1
InChIInChI=1S/C12H20N2OS/c1-5-9-8-10(16)14-11(13-9)12(6-2,7-3)15-4/h8H,5-7H2,1-4H3,(H,13,14,16)
InChIKeyQRLZUMIFHGUMKK-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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-(1-methoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475088
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
2-(2-ethoxypropan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475180

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione (CID 106476106) is 6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C(CC)(CC)OC)[nH]1.
What is the InChIKey of 6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is QRLZUMIFHGUMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-5-9-8-10(16)14-11(13-9)12(6-2,7-3)15-4/h8H,5-7H2,1-4H3,(H,13,14,16).
What are the key properties of 6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione?
6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 240.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).