6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione

C13H20N2OS — CID 106475866

IUPAC6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)cc(C(C)(C)C)[nH]1)C1CC1
InChIInChI=1S/C13H20N2OS/c1-13(2,3)9-7-10(17)15-12(14-9)11(16-4)8-5-6-8/h7-8,11H,5-6H2,1-4H3,(H,14,15,17)
InChIKeyRTEHBVYCQJPJOW-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.53
Rot. Bonds3

About 6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione

6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione (PubChem CID 106475866) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione
PubChem CID106475866
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)cc(C(C)(C)C)[nH]1)C1CC1
InChIInChI=1S/C13H20N2OS/c1-13(2,3)9-7-10(17)15-12(14-9)11(16-4)8-5-6-8/h7-8,11H,5-6H2,1-4H3,(H,14,15,17)
InChIKeyRTEHBVYCQJPJOW-UHFFFAOYSA-N
XLogP3.53
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.53
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-[cyclopropyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475104
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-(1-methoxyethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475208
2-(1-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475216
2-(1-methoxy-2-methylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475217
2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475219
2-(1-ethoxy-2-methylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475260
2-(3-methoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475345
2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475360
2-(1-ethoxyethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475387
2-(1-ethoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475398

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione (CID 106475866) is 6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione is COC(c1nc(=S)cc(C(C)(C)C)[nH]1)C1CC1.
What is the InChIKey of 6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione?
The InChIKey is RTEHBVYCQJPJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2,3)9-7-10(17)15-12(14-9)11(16-4)8-5-6-8/h7-8,11H,5-6H2,1-4H3,(H,14,15,17).
What are the key properties of 6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione?
6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione has a molecular weight of 252.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).