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

C9H12N2O2S2 — CID 135006610

IUPACethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SC)nc(=S)[nH]c1C
InChIInChI=1S/C9H12N2O2S2/c1-4-13-8(12)6-5(2)10-9(14)11-7(6)15-3/h4H2,1-3H3,(H,10,11,14)
InChIKeyHCLMYLRTHFIDDV-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.35
Rot. Bonds3

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

ethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 135006610) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is ethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID135006610
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Nameethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SC)nc(=S)[nH]c1C
InChIInChI=1S/C9H12N2O2S2/c1-4-13-8(12)6-5(2)10-9(14)11-7(6)15-3/h4H2,1-3H3,(H,10,11,14)
InChIKeyHCLMYLRTHFIDDV-UHFFFAOYSA-N
XLogP2.35
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.35
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

Ethyl 6-methyl-4-(methylthio)-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 6852093
ethyl 4-ethylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185962
Ethyl 4-(isopropylthio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585599
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic Acid
CID 7585603
Ethyl 4-((2-methoxy-2-oxoethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585616
Ethyl 4-((1-ethoxy-1-oxopropan-2-yl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 16803947
ethyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185967
ethyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185968
Ethyl 4-((2-ethoxy-2-oxoethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7185971
ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185972
ethyl 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185973
ethyl 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185977

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 135006610) is ethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SC)nc(=S)[nH]c1C.
What is the InChIKey of ethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is HCLMYLRTHFIDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-4-13-8(12)6-5(2)10-9(14)11-7(6)15-3/h4H2,1-3H3,(H,10,11,14).
What are the key properties of ethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 244.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 135006610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).