2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione

C12H12ClN3S — CID 131843596

IUPAC2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(N)nc(=S)c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3S/c1-2-9-10(11(17)16-12(14)15-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H3,14,15,16,17)
InChIKeyZLJMWYKFSNBKKQ-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.60
Rot. Bonds2

About 2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione

2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 131843596) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID131843596
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(N)nc(=S)c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3S/c1-2-9-10(11(17)16-12(14)15-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H3,14,15,16,17)
InChIKeyZLJMWYKFSNBKKQ-UHFFFAOYSA-N
XLogP3.60
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione (CID 131843596) is 2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione is CCc1[nH]c(N)nc(=S)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is ZLJMWYKFSNBKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-2-9-10(11(17)16-12(14)15-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H3,14,15,16,17).
What are the key properties of 2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione?
2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 265.77 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 131843596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).