diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate

C12H16N2O4S2 — CID 2771018

IUPACdiethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(N)=S)c(C(=O)OCC)c1C
InChIInChI=1S/C12H16N2O4S2/c1-4-17-10(15)7-6(3)8(11(16)18-5-2)20-9(7)14-12(13)19/h4-5H2,1-3H3,(H3,13,14,19)
InChIKeyVILYTVWYHKMBQO-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.07
Rot. Bonds5

About diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate

diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2771018) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID2771018
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Namediethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(N)=S)c(C(=O)OCC)c1C
InChIInChI=1S/C12H16N2O4S2/c1-4-17-10(15)7-6(3)8(11(16)18-5-2)20-9(7)14-12(13)19/h4-5H2,1-3H3,(H3,13,14,19)
InChIKeyVILYTVWYHKMBQO-UHFFFAOYSA-N
XLogP2.07
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 11537799
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate
CID 87894756
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781
diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652292
diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653825
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2293345
diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5070990
diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19172792
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate (CID 2771018) is diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(N)=S)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is VILYTVWYHKMBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-4-17-10(15)7-6(3)8(11(16)18-5-2)20-9(7)14-12(13)19/h4-5H2,1-3H3,(H3,13,14,19).
What are the key properties of diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2771018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).