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

C13H13ClN2OS — CID 106514716

IUPAC6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
SMILESCCc1c(-c2cc(Cl)ccc2OC)[nH]cnc1=S
InChIInChI=1S/C13H13ClN2OS/c1-3-9-12(15-7-16-13(9)18)10-6-8(14)4-5-11(10)17-2/h4-7H,3H2,1-2H3,(H,15,16,18)
InChIKeyDTQLYTWTRZKHDY-UHFFFAOYSA-N
MW280.78 g/mol
LogP4.03
Rot. Bonds3

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

6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione (PubChem CID 106514716) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
PubChem CID106514716
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
SMILESCCc1c(-c2cc(Cl)ccc2OC)[nH]cnc1=S
InChIInChI=1S/C13H13ClN2OS/c1-3-9-12(15-7-16-13(9)18)10-6-8(14)4-5-11(10)17-2/h4-7H,3H2,1-2H3,(H,15,16,18)
InChIKeyDTQLYTWTRZKHDY-UHFFFAOYSA-N
XLogP4.03
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dimethoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
CID 106516821
6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106514766
6-(5-chloro-2-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106514723
6-(3,5-dimethoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
CID 106519161
6-(5-chloro-2-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106514760
5-ethyl-6-naphthalen-1-yl-1H-pyrimidine-4-thione
CID 106513978
5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione
CID 106513870
6-(4-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106520005
6-(5-chloro-2-methoxyphenyl)-5-fluoro-1H-pyrimidin-2-one
CID 106514718
5-ethyl-6-(2-fluoro-4,6-dimethylphenyl)-1H-pyrimidine-4-thione
CID 106884726
5-chloro-1-(5-chloro-2-methoxyphenyl)-2,3-dimethoxybenzene
CID 143319889
1-(5-chloro-2-methoxyphenyl)-2,3,4,5,6-pentafluorobenzene
CID 134629660

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione (CID 106514716) is 6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione is CCc1c(-c2cc(Cl)ccc2OC)[nH]cnc1=S.
What is the InChIKey of 6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione?
The InChIKey is DTQLYTWTRZKHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-3-9-12(15-7-16-13(9)18)10-6-8(14)4-5-11(10)17-2/h4-7H,3H2,1-2H3,(H,15,16,18).
What are the key properties of 6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione?
6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione has a molecular weight of 280.78 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106514716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).