6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione

C12H11ClN2OS — CID 106519008

IUPAC6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione
SMILESCOc1cc(-c2[nH]c(=S)ncc2C)ccc1Cl
InChIInChI=1S/C12H11ClN2OS/c1-7-6-14-12(17)15-11(7)8-3-4-9(13)10(5-8)16-2/h3-6H,1-2H3,(H,14,15,17)
InChIKeyFZTXEDJQGSRMOA-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.78
Rot. Bonds2

About 6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione

6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione (PubChem CID 106519008) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione
PubChem CID106519008
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione
SMILESCOc1cc(-c2[nH]c(=S)ncc2C)ccc1Cl
InChIInChI=1S/C12H11ClN2OS/c1-7-6-14-12(17)15-11(7)8-3-4-9(13)10(5-8)16-2/h3-6H,1-2H3,(H,14,15,17)
InChIKeyFZTXEDJQGSRMOA-UHFFFAOYSA-N
XLogP3.78
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.78
H-Bond Donors ≤ 51
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 6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione (CID 106519008) is 6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione is COc1cc(-c2[nH]c(=S)ncc2C)ccc1Cl.
What is the InChIKey of 6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione?
The InChIKey is FZTXEDJQGSRMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-7-6-14-12(17)15-11(7)8-3-4-9(13)10(5-8)16-2/h3-6H,1-2H3,(H,14,15,17).
What are the key properties of 6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione?
6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione has a molecular weight of 266.75 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 106519008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).