ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate

C12H14N2O2S2 — CID 171982778

IUPACethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C12H14N2O2S2/c1-3-16-11(15)10-7(2)9(13-12(17)14-10)8-5-4-6-18-8/h4-6,9H,3H2,1-2H3,(H2,13,14,17)
InChIKeyMHRAYUXDFAUUQL-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.10
Rot. Bonds3

About ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate

ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate (PubChem CID 171982778) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate
PubChem CID171982778
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Nameethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C12H14N2O2S2/c1-3-16-11(15)10-7(2)9(13-12(17)14-10)8-5-4-6-18-8/h4-6,9H,3H2,1-2H3,(H2,13,14,17)
InChIKeyMHRAYUXDFAUUQL-UHFFFAOYSA-N
XLogP2.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-6-phenyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 685719
ethyl (4R)-6-phenyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 685718
1-(6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
CID 6612402
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155548366
ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 2807463
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 41095613
ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871387
ethyl (4S)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871390
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate (CID 171982778) is ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)C(c2cccs2)NC(=S)N1.
What is the InChIKey of ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The InChIKey is MHRAYUXDFAUUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-3-16-11(15)10-7(2)9(13-12(17)14-10)8-5-4-6-18-8/h4-6,9H,3H2,1-2H3,(H2,13,14,17).
What are the key properties of ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate?
ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate has a molecular weight of 282.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 171982778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).