O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate

C8H9ClN2OS — CID 53249641

IUPACO-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1Cl
InChIInChI=1S/C8H9ClN2OS/c1-3-12-8(13)6-4-10-5(2)11-7(6)9/h4H,3H2,1-2H3
InChIKeyQXAHJILNWYDAIV-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.15
Rot. Bonds2

About O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate

O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate (PubChem CID 53249641) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate.

Molecular Properties

Compound NameO-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate
PubChem CID53249641
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC NameO-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1Cl
InChIInChI=1S/C8H9ClN2OS/c1-3-12-8(13)6-4-10-5(2)11-7(6)9/h4H,3H2,1-2H3
InChIKeyQXAHJILNWYDAIV-UHFFFAOYSA-N
XLogP2.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate?
The IUPAC name of O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate (CID 53249641) is O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate.
What is the SMILES notation for O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate?
The canonical SMILES for O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate is CCOC(=S)c1cnc(C)nc1Cl.
What is the InChIKey of O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate?
The InChIKey is QXAHJILNWYDAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c1-3-12-8(13)6-4-10-5(2)11-7(6)9/h4H,3H2,1-2H3.
What are the key properties of O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate?
O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate has a molecular weight of 216.69 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-chloro-2-methylpyrimidine-5-carbothioate is sourced from PubChem (CID 53249641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).