2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione

C11H18N2OS — CID 106475074

IUPAC2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCOCc1nc(=S)cc(CCC)[nH]1
InChIInChI=1S/C11H18N2OS/c1-3-5-9-7-11(15)13-10(12-9)8-14-6-4-2/h7H,3-6,8H2,1-2H3,(H,12,13,15)
InChIKeyVVFMQHGYELQZQP-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.02
Rot. Bonds6

About 2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione

2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475074) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475074
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCOCc1nc(=S)cc(CCC)[nH]1
InChIInChI=1S/C11H18N2OS/c1-3-5-9-7-11(15)13-10(12-9)8-14-6-4-2/h7H,3-6,8H2,1-2H3,(H,12,13,15)
InChIKeyVVFMQHGYELQZQP-UHFFFAOYSA-N
XLogP3.02
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475092
6-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475146
6-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475184
6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475404
6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475437
6-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475904
6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475944
6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476193
6-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106478440
6-cyclopropyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106478478
6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106481368
6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106481408

Frequently Asked Questions

What is the IUPAC name of 2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475074) is 2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione is CCCOCc1nc(=S)cc(CCC)[nH]1.
What is the InChIKey of 2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is VVFMQHGYELQZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-5-9-7-11(15)13-10(12-9)8-14-6-4-2/h7H,3-6,8H2,1-2H3,(H,12,13,15).
What are the key properties of 2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione?
2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 226.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).