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

C14H22N2OS — CID 106475941

IUPAC6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)cc(C(C)(C)C)[nH]1)C1CC1
InChIInChI=1S/C14H22N2OS/c1-5-17-12(9-6-7-9)13-15-10(14(2,3)4)8-11(18)16-13/h8-9,12H,5-7H2,1-4H3,(H,15,16,18)
InChIKeyVJOGYJXYENMRJX-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.92
Rot. Bonds4

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

6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione (PubChem CID 106475941) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione
PubChem CID106475941
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)cc(C(C)(C)C)[nH]1)C1CC1
InChIInChI=1S/C14H22N2OS/c1-5-17-12(9-6-7-9)13-15-10(14(2,3)4)8-11(18)16-13/h8-9,12H,5-7H2,1-4H3,(H,15,16,18)
InChIKeyVJOGYJXYENMRJX-UHFFFAOYSA-N
XLogP3.92
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.92
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-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-(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-[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
2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475401

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione (CID 106475941) is 6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione is CCOC(c1nc(=S)cc(C(C)(C)C)[nH]1)C1CC1.
What is the InChIKey of 6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione?
The InChIKey is VJOGYJXYENMRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-5-17-12(9-6-7-9)13-15-10(14(2,3)4)8-11(18)16-13/h8-9,12H,5-7H2,1-4H3,(H,15,16,18).
What are the key properties of 6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione?
6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione has a molecular weight of 266.41 g/mol, XLogP of 3.92, 4 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(ethoxy)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).