methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate

C13H12N2O2S2 — CID 134914805

IUPACmethyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SC)nc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C13H12N2O2S2/c1-17-13(16)9-11(18)14-10(15-12(9)19-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15,18)
InChIKeyNOUHMUHGFCFSCJ-UHFFFAOYSA-N
MW292.39 g/mol
LogP3.31
Rot. Bonds3

About methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate

methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 134914805) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.39 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID134914805
Molecular FormulaC13H12N2O2S2
Molecular Weight292.39 g/mol
Exact Mass292.03
IUPAC Namemethyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SC)nc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C13H12N2O2S2/c1-17-13(16)9-11(18)14-10(15-12(9)19-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15,18)
InChIKeyNOUHMUHGFCFSCJ-UHFFFAOYSA-N
XLogP3.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(Methylthio)-2-phenyl-6-thioxo-1,6-dihydro-5-pyrimidinyl]ethanone
CID 756861
methyl 6-methylsulfonyl-4-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
CID 135401347
Methyl 4-(methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 2774916
Ethyl 4-methyl-2-phenyl-6-thioxo-1,6-dihydro-5-pyrimidinecarboxylate
CID 13016357
Ethyl 4-(methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydro-5-pyrimidinecarboxylate
CID 23910991
ethyl 2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 12782480
methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
CID 13154292
Ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 134914787
ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 134914813
ethyl 6-amino-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 134914825
methyl 2-(3,4-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24691484
methyl 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24691654

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 134914805) is methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate is COC(=O)c1c(SC)nc(-c2ccccc2)[nH]c1=S.
What is the InChIKey of methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is NOUHMUHGFCFSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S2/c1-17-13(16)9-11(18)14-10(15-12(9)19-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15,18).
What are the key properties of methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 292.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 134914805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).