ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate

C12H16N2O3S2 — CID 845689

IUPACethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(C)=O)sc(C)c1C
InChIInChI=1S/C12H16N2O3S2/c1-5-17-11(16)9-6(2)7(3)19-10(9)14-12(18)13-8(4)15/h5H2,1-4H3,(H2,13,14,15,18)
InChIKeyJHVJIDRZAXRMJS-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.37
Rot. Bonds3

About ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate

ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 845689) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID845689
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Nameethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(C)=O)sc(C)c1C
InChIInChI=1S/C12H16N2O3S2/c1-5-17-11(16)9-6(2)7(3)19-10(9)14-12(18)13-8(4)15/h5H2,1-4H3,(H2,13,14,15,18)
InChIKeyJHVJIDRZAXRMJS-UHFFFAOYSA-N
XLogP2.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
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
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
Ethyl 2-[(aminocarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 671916
4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester
CID 809896
2-Ethyl 4-methyl 5-[(methoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 1246494
Ethyl 2-{[(tert-butylamino)carbonyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 2810964
Ethyl 4,5-dimethyl-2-[(morpholinocarbothioyl)amino]-3-thiophenecarboxylate
CID 2816737
Ethyl 4,5-dimethyl-2-[[2-(2-methylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 4456612
Dimethyl 5-isobutyramido-3-methylthiophene-2,4-dicarboxylate
CID 662211
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate (CID 845689) is ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(C)=O)sc(C)c1C.
What is the InChIKey of ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is JHVJIDRZAXRMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-5-17-11(16)9-6(2)7(3)19-10(9)14-12(18)13-8(4)15/h5H2,1-4H3,(H2,13,14,15,18).
What are the key properties of ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 300.41 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(acetylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 845689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).