6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione

C12H13N3S — CID 106476250

IUPAC6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(-c2cc(C)ccn2)[nH]1
InChIInChI=1S/C12H13N3S/c1-3-9-7-11(16)15-12(14-9)10-6-8(2)4-5-13-10/h4-7H,3H2,1-2H3,(H,14,15,16)
InChIKeyOPTZLFMQQCUXDX-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.07
Rot. Bonds2

About 6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione

6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione (PubChem CID 106476250) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
PubChem CID106476250
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(-c2cc(C)ccn2)[nH]1
InChIInChI=1S/C12H13N3S/c1-3-9-7-11(16)15-12(14-9)10-6-8(2)4-5-13-10/h4-7H,3H2,1-2H3,(H,14,15,16)
InChIKeyOPTZLFMQQCUXDX-UHFFFAOYSA-N
XLogP3.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.07
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-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
CID 136696563
2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
CID 94077004
5-methyl-2-(4-methyl-2-pyridinyl)-3H-imidazo[4,5-c]pyridin-5-ium
CID 15083163
N-[[2-(4-methyl-2-pyridinyl)-1H-imidazol-5-yl]methyl]ethanamine
CID 63840568
6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione
CID 106476226
6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 94076931
5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106479686
2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076925
copper;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine)
CID 23557697
tris(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium(2+)
CID 154828609
2-(4-methyl-2-pyridinyl)-5-octyl-3H-imidazo[4,5-c]pyridin-5-ium
CID 15083181
2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476257

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione (CID 106476250) is 6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(-c2cc(C)ccn2)[nH]1.
What is the InChIKey of 6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione?
The InChIKey is OPTZLFMQQCUXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-3-9-7-11(16)15-12(14-9)10-6-8(2)4-5-13-10/h4-7H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione?
6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione has a molecular weight of 231.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).