6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione

C12H21N3S — CID 106475929

IUPAC6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione
SMILESCN(C)CCc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-12(2,3)9-8-11(16)14-10(13-9)6-7-15(4)5/h8H,6-7H2,1-5H3,(H,13,14,16)
InChIKeyIVNVUUGURJMYKV-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.54
Rot. Bonds3

About 6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione

6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106475929) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione
PubChem CID106475929
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione
SMILESCN(C)CCc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-12(2,3)9-8-11(16)14-10(13-9)6-7-15(4)5/h8H,6-7H2,1-5H3,(H,13,14,16)
InChIKeyIVNVUUGURJMYKV-UHFFFAOYSA-N
XLogP2.54
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.54
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

6-Tert-butyl-2-propan-2-yl-1,4-dihydropyrimidine
CID 91449481
2-(2-Methyl-1,4-dihydropyrimidin-6-yl)propanethioamide
CID 123182298
6-ethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077023
2,6-Diisopropyl-pyrimidine-4-thiol
CID 94077024
2,6-diethyl-1H-pyrimidine-4-thione
CID 94077045
2-Ethyl-6-isopropyl-pyrimidine-4-thiol
CID 94077046
2-tert-butyl-6-propyl-1H-pyrimidine-4-thione
CID 106475049
2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475148
2-[2-(dimethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475169
2-[(dimethylamino)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475204
2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475305
6-propan-2-yl-2-propyl-1H-pyrimidine-4-thione
CID 106475324

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione (CID 106475929) is 6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione is CN(C)CCc1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is IVNVUUGURJMYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-12(2,3)9-8-11(16)14-10(13-9)6-7-15(4)5/h8H,6-7H2,1-5H3,(H,13,14,16).
What are the key properties of 6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione?
6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 239.39 g/mol, XLogP of 2.54, 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-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).