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

C8H9Cl3N2S — CID 165467157

IUPAC5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C(Cl)(Cl)Cl)nc1=S
InChIInChI=1S/C8H9Cl3N2S/c1-3-5-4(2)12-7(8(9,10)11)13-6(5)14/h3H2,1-2H3,(H,12,13,14)
InChIKeyXMYGIEZYOVFPHJ-UHFFFAOYSA-N
MW271.60 g/mol
LogP3.84
Rot. Bonds1

About 5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione

5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione (PubChem CID 165467157) has the molecular formula C8H9Cl3N2S and a molecular weight of 271.60 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
PubChem CID165467157
Molecular FormulaC8H9Cl3N2S
Molecular Weight271.60 g/mol
Exact Mass269.96
IUPAC Name5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C(Cl)(Cl)Cl)nc1=S
InChIInChI=1S/C8H9Cl3N2S/c1-3-5-4(2)12-7(8(9,10)11)13-6(5)14/h3H2,1-2H3,(H,12,13,14)
InChIKeyXMYGIEZYOVFPHJ-UHFFFAOYSA-N
XLogP3.84
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2,6-dimethyl-1H-pyrimidine-4-thione
CID 94077039
2-(1-chloroethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476919
2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477871
2-(1-chloroethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477924
2-(chloromethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478122
2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478176
2-(chloromethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 121602249
6-Ethyl-5-methyl-2-(trichloromethyl)-3,4-dihydropyrimidine-4-thione
CID 165462511
6-Propyl-2-(trichloromethyl)-3,4-dihydropyrimidine-4-thione
CID 165467158
5,6-Dimethyl-2-(trichloromethyl)-3,4-dihydropyrimidine-4-thione
CID 165955176
6-(Propan-2-yl)-2-(trichloromethyl)-3,4-dihydropyrimidine-4-thione
CID 165955178
2-(trichloromethyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-4-thione
CID 165955219

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione (CID 165467157) is 5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(C(Cl)(Cl)Cl)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The InChIKey is XMYGIEZYOVFPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3N2S/c1-3-5-4(2)12-7(8(9,10)11)13-6(5)14/h3H2,1-2H3,(H,12,13,14).
What are the key properties of 5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione has a molecular weight of 271.60 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 165467157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).