ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate

C14H20N2O3S2 — CID 2816737

IUPACethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)N2CCOCC2)sc(C)c1C
InChIInChI=1S/C14H20N2O3S2/c1-4-19-13(17)11-9(2)10(3)21-12(11)15-14(20)16-5-7-18-8-6-16/h4-8H2,1-3H3,(H,15,20)
InChIKeyWMSYFQQCBARZPX-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.57
Rot. Bonds3

About ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate (PubChem CID 2816737) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
PubChem CID2816737
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Nameethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)N2CCOCC2)sc(C)c1C
InChIInChI=1S/C14H20N2O3S2/c1-4-19-13(17)11-9(2)10(3)21-12(11)15-14(20)16-5-7-18-8-6-16/h4-8H2,1-3H3,(H,15,20)
InChIKeyWMSYFQQCBARZPX-UHFFFAOYSA-N
XLogP2.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.57
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 4,5-dimethyl-2-[(piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 691671
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((methylamino)thioxomethyl)amino)-, ethyl ester
CID 736267
Ethyl 2-[(aminocarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 671916
Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylate
CID 207319
2-Acetylamino-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 829075
Methyl 2-{[(4-morpholinylamino)carbonothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1298199
Ethyl 2-{[(tert-butylamino)carbonyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 2810964
ethyl 2-[(N-butylglycyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1657161
Methyl 2-{[(2,6-dimethyl-4-morpholinyl)carbonothioyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 2955119
Methyl 2-{[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3237688
ethyl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8030846
ethyl 6-acetyl-2-(morpholine-4-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10317711

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate (CID 2816737) is ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)N2CCOCC2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate?
The InChIKey is WMSYFQQCBARZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-4-19-13(17)11-9(2)10(3)21-12(11)15-14(20)16-5-7-18-8-6-16/h4-8H2,1-3H3,(H,15,20).
What are the key properties of ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2816737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).