O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate

C8H8Cl2N2OS — CID 150241784

IUPACO-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1c(Cl)nc(C)nc1Cl
InChIInChI=1S/C8H8Cl2N2OS/c1-3-13-8(14)5-6(9)11-4(2)12-7(5)10/h3H2,1-2H3
InChIKeyFXRIRQIYIXPRBV-UHFFFAOYSA-N
MW251.14 g/mol
LogP2.80
Rot. Bonds2

About O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate

O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate (PubChem CID 150241784) has the molecular formula C8H8Cl2N2OS and a molecular weight of 251.14 g/mol. Its IUPAC name is O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate.

Molecular Properties

Compound NameO-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate
PubChem CID150241784
Molecular FormulaC8H8Cl2N2OS
Molecular Weight251.14 g/mol
Exact Mass249.97
IUPAC NameO-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1c(Cl)nc(C)nc1Cl
InChIInChI=1S/C8H8Cl2N2OS/c1-3-13-8(14)5-6(9)11-4(2)12-7(5)10/h3H2,1-2H3
InChIKeyFXRIRQIYIXPRBV-UHFFFAOYSA-N
XLogP2.80
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dichloro-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine
CID 103146696
4,6-Dichloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-methylpyrimidine
CID 103146697
Ethyl 4-chloro-2-methylthio-pyrimidine-5-carboxylate
CID 53249641
Ethyl 4,6-dichloro-2-pyrimidinylthioacetate
CID 54036785
4,6-Dichloro-5-(methoxymethyl)-2-methylpyrimidine
CID 138501748
4,6-Dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine
CID 138750676
(4,6-Dichloro-2-methylpyrimidin-5-yl)methyl acetate
CID 149941869
4,6-Dichloro-5-(1,3-dioxan-2-yl)-2-methylpyrimidine
CID 175275150
O-ethyl 4-chloro-2-ethylpyrimidine-5-carbothioate
CID 177707585
4,6-Dichloro-2-(2-methoxyethyl)-5-methylpyrimidine
CID 63611978
4,6-Dichloro-5-methyl-2-(propoxymethyl)pyrimidine
CID 63612482
4-Chloro-2,5-dimethyl-6-propoxypyrimidine
CID 63734682

Frequently Asked Questions

What is the IUPAC name of O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate?
The IUPAC name of O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate (CID 150241784) is O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate.
What is the SMILES notation for O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate?
The canonical SMILES for O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate is CCOC(=S)c1c(Cl)nc(C)nc1Cl.
What is the InChIKey of O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate?
The InChIKey is FXRIRQIYIXPRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2OS/c1-3-13-8(14)5-6(9)11-4(2)12-7(5)10/h3H2,1-2H3.
What are the key properties of O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate?
O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate has a molecular weight of 251.14 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4,6-dichloro-2-methylpyrimidine-5-carbothioate is sourced from PubChem (CID 150241784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).