2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione

C12H11ClN2S — CID 94077004

IUPAC2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C12H11ClN2S/c1-2-10-7-11(16)15-12(14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyPRFCOQHKSVAAEN-UHFFFAOYSA-N
MW250.75 g/mol
LogP4.02
Rot. Bonds2

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

2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 94077004) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID94077004
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C12H11ClN2S/c1-2-10-7-11(16)15-12(14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyPRFCOQHKSVAAEN-UHFFFAOYSA-N
XLogP4.02
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-6-ethyl-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-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione
CID 106476226
2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076925
2-(4-chlorophenyl)-5-ethyl-1H-imidazole
CID 90782156
2-(4-fluoro-3-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475223
2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076991
6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106513843
2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476257
6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
CID 136696563
2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476244
6-ethyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106476250
2-(furan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475077
3-(4-chlorophenyl)-5-ethyl-1H-pyrazole
CID 123618516

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione (CID 94077004) is 2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is PRFCOQHKSVAAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S/c1-2-10-7-11(16)15-12(14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16).
What are the key properties of 2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione?
2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 250.75 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 94077004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).