2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine

C12H11ClN2S2 — CID 121000622

IUPAC2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine
SMILESCSc1cc(SC)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN2S2/c1-16-10-7-11(17-2)15-12(14-10)8-3-5-9(13)6-4-8/h3-7H,1-2H3
InChIKeyQXJNDXNBUQQPAT-UHFFFAOYSA-N
MW282.82 g/mol
LogP4.24
Rot. Bonds3

About 2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine

2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine (PubChem CID 121000622) has the molecular formula C12H11ClN2S2 and a molecular weight of 282.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine
PubChem CID121000622
Molecular FormulaC12H11ClN2S2
Molecular Weight282.82 g/mol
Exact Mass282.01
IUPAC Name2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine
SMILESCSc1cc(SC)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN2S2/c1-16-10-7-11(17-2)15-12(14-10)8-3-5-9(13)6-4-8/h3-7H,1-2H3
InChIKeyQXJNDXNBUQQPAT-UHFFFAOYSA-N
XLogP4.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine?
The IUPAC name of 2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine (CID 121000622) is 2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine.
What is the SMILES notation for 2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine?
The canonical SMILES for 2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine is CSc1cc(SC)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine?
The InChIKey is QXJNDXNBUQQPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S2/c1-16-10-7-11(17-2)15-12(14-10)8-3-5-9(13)6-4-8/h3-7H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine?
2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine has a molecular weight of 282.82 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4,6-bis(methylsulfanyl)pyrimidine is sourced from PubChem (CID 121000622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).