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

C12H20N2OS — CID 106475401

IUPAC2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCCC(OC)c1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C12H20N2OS/c1-5-6-10(15-4)12-13-9(8(2)3)7-11(16)14-12/h7-8,10H,5-6H2,1-4H3,(H,13,14,16)
InChIKeyRVPSXUIBLXCMIO-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.75
Rot. Bonds5

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

2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475401) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475401
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCCC(OC)c1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C12H20N2OS/c1-5-6-10(15-4)12-13-9(8(2)3)7-11(16)14-12/h7-8,10H,5-6H2,1-4H3,(H,13,14,16)
InChIKeyRVPSXUIBLXCMIO-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
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-(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
2-(2-methoxybutan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475181

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475401) is 2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CCCC(OC)c1nc(=S)cc(C(C)C)[nH]1.
What is the InChIKey of 2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is RVPSXUIBLXCMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-5-6-10(15-4)12-13-9(8(2)3)7-11(16)14-12/h7-8,10H,5-6H2,1-4H3,(H,13,14,16).
What are the key properties of 2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 240.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).