methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate

C15H15ClFN3S — CID 142300120

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate
SMILESC=C/N=C(\SC)C1=NC(c2ccc(F)cc2Cl)C(C)=CN1
InChIInChI=1S/C15H15ClFN3S/c1-4-18-15(21-3)14-19-8-9(2)13(20-14)11-6-5-10(17)7-12(11)16/h4-8,13H,1H2,2-3H3,(H,19,20)/b18-15-
InChIKeyKNMFVGSVLVIKPH-SDXDJHTJSA-N
MW323.82 g/mol
LogP4.33
Rot. Bonds3

About methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate

methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate (PubChem CID 142300120) has the molecular formula C15H15ClFN3S and a molecular weight of 323.82 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate
PubChem CID142300120
Molecular FormulaC15H15ClFN3S
Molecular Weight323.82 g/mol
Exact Mass323.07
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate
SMILESC=C/N=C(\SC)C1=NC(c2ccc(F)cc2Cl)C(C)=CN1
InChIInChI=1S/C15H15ClFN3S/c1-4-18-15(21-3)14-19-8-9(2)13(20-14)11-6-5-10(17)7-12(11)16/h4-8,13H,1H2,2-3H3,(H,19,20)/b18-15-
InChIKeyKNMFVGSVLVIKPH-SDXDJHTJSA-N
XLogP4.33
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate (CID 142300120) is methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate is C=C/N=C(\SC)C1=NC(c2ccc(F)cc2Cl)C(C)=CN1.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate?
The InChIKey is KNMFVGSVLVIKPH-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H15ClFN3S/c1-4-18-15(21-3)14-19-8-9(2)13(20-14)11-6-5-10(17)7-12(11)16/h4-8,13H,1H2,2-3H3,(H,19,20)/b18-15-.
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate?
methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate has a molecular weight of 323.82 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-N-ethenyl-5-methyl-1,4-dihydropyrimidine-2-carboximidothioate is sourced from PubChem (CID 142300120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).