2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C11H18N2OS — CID 106475333

IUPAC2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOCCCc1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C11H18N2OS/c1-8(2)9-7-11(15)13-10(12-9)5-4-6-14-3/h7-8H,4-6H2,1-3H3,(H,12,13,15)
InChIKeyAARWHRUWDQWJKR-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.84
Rot. Bonds5

About 2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475333) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475333
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOCCCc1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C11H18N2OS/c1-8(2)9-7-11(15)13-10(12-9)5-4-6-14-3/h7-8H,4-6H2,1-3H3,(H,12,13,15)
InChIKeyAARWHRUWDQWJKR-UHFFFAOYSA-N
XLogP2.84
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.84
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

6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475346
6-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106481316
2-[2-(2,2-difluoroethoxy)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481317
2-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 113838940
2,6-Diisopropyl-pyrimidine-4-thiol
CID 94077024
2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
CID 94077025
2-(3-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475078
2-(2-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475178
2-(oxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475198
2-(1-methoxy-2-methylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475217
2-(oxolan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475235
2-(2-methoxyethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475241

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475333) is 2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione is COCCCc1nc(=S)cc(C(C)C)[nH]1.
What is the InChIKey of 2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is AARWHRUWDQWJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-8(2)9-7-11(15)13-10(12-9)5-4-6-14-3/h7-8H,4-6H2,1-3H3,(H,12,13,15).
What are the key properties of 2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 226.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).