O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate

C14H13ClN2O2S — CID 141073188

IUPACO-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1Oc1ccccc1Cl
InChIInChI=1S/C14H13ClN2O2S/c1-3-18-14(20)10-8-16-9(2)17-13(10)19-12-7-5-4-6-11(12)15/h4-8H,3H2,1-2H3
InChIKeyUMLGNXCSJHXOQQ-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.94
Rot. Bonds4

About O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate

O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate (PubChem CID 141073188) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate.

Molecular Properties

Compound NameO-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate
PubChem CID141073188
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC NameO-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1Oc1ccccc1Cl
InChIInChI=1S/C14H13ClN2O2S/c1-3-18-14(20)10-8-16-9(2)17-13(10)19-12-7-5-4-6-11(12)15/h4-8H,3H2,1-2H3
InChIKeyUMLGNXCSJHXOQQ-UHFFFAOYSA-N
XLogP3.94
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
CID 80864516
ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 11856692
[4-[(2-chlorophenyl)methoxy]-2-methylpyrimidin-5-yl]methanamine
CID 114216987
2-(2-chlorophenoxy)-5-methylpyridin-3-amine
CID 66279781
O-ethyl 2-methylbenzenecarbothioate
CID 54521413
4-(2-chlorophenoxy)-2-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid
CID 11856159
2-tert-butyl-6-(2-chlorophenoxy)-N-ethylpyrimidin-4-amine
CID 80965836
6-(2-chlorophenoxy)-2-methyl-N-propylpyrimidin-4-amine
CID 80864444
[1-(2-chlorophenoxy)isoquinolin-4-yl]methanamine
CID 106777391
2-[5-chloro-2-(ethylamino)pyrimidin-4-yl]oxybenzamide
CID 80862531
3-(2-chlorophenoxy)pyrazin-2-amine
CID 102987821
5-(2-chlorophenoxy)pyridine-2-carbothioamide
CID 113321027

Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate?
The IUPAC name of O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate (CID 141073188) is O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate.
What is the SMILES notation for O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate?
The canonical SMILES for O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate is CCOC(=S)c1cnc(C)nc1Oc1ccccc1Cl.
What is the InChIKey of O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate?
The InChIKey is UMLGNXCSJHXOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-3-18-14(20)10-8-16-9(2)17-13(10)19-12-7-5-4-6-11(12)15/h4-8H,3H2,1-2H3.
What are the key properties of O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate?
O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate has a molecular weight of 308.79 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate is sourced from PubChem (CID 141073188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).