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

C8H9Cl3N2S — CID 165462511

IUPAC6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C(Cl)(Cl)Cl)nc(=S)c1C
InChIInChI=1S/C8H9Cl3N2S/c1-3-5-4(2)6(14)13-7(12-5)8(9,10)11/h3H2,1-2H3,(H,12,13,14)
InChIKeyLYSMHGHYOKLFBX-UHFFFAOYSA-N
MW271.60 g/mol
LogP3.84
Rot. Bonds1

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

6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione (PubChem CID 165462511) has the molecular formula C8H9Cl3N2S and a molecular weight of 271.60 g/mol. Its IUPAC name is 6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
PubChem CID165462511
Molecular FormulaC8H9Cl3N2S
Molecular Weight271.60 g/mol
Exact Mass269.96
IUPAC Name6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C(Cl)(Cl)Cl)nc(=S)c1C
InChIInChI=1S/C8H9Cl3N2S/c1-3-5-4(2)6(14)13-7(12-5)8(9,10)11/h3H2,1-2H3,(H,12,13,14)
InChIKeyLYSMHGHYOKLFBX-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-2,5-dimethyl-1H-pyrimidine-4-thione
CID 94077040
2,6-diethyl-5-methyl-1H-pyrimidine-4-thione
CID 94077051
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
2,5-dimethyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106517897
2-(chloromethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 121602249
6-Ethyl-2-(trichloromethyl)-3,4-dihydropyrimidine-4-thione
CID 165467155
5-Ethyl-6-methyl-2-(trichloromethyl)-3,4-dihydropyrimidine-4-thione
CID 165467157
6-Propyl-2-(trichloromethyl)-3,4-dihydropyrimidine-4-thione
CID 165467158

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione (CID 165462511) is 6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione is CCc1[nH]c(C(Cl)(Cl)Cl)nc(=S)c1C.
What is the InChIKey of 6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The InChIKey is LYSMHGHYOKLFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3N2S/c1-3-5-4(2)6(14)13-7(12-5)8(9,10)11/h3H2,1-2H3,(H,12,13,14).
What are the key properties of 6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
6-ethyl-5-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 6-ethyl-5-methyl-2-(trichloromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 165462511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).