diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate

C14H21N3O4S — CID 4666152

IUPACdiethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(NC(=S)NC)c1C
InChIInChI=1S/C14H21N3O4S/c1-6-20-12(18)10-8(3)17(16-14(22)15-5)9(4)11(10)13(19)21-7-2/h6-7H2,1-5H3,(H2,15,16,22)
InChIKeyATTSPLKAAAPBQD-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.51
Rot. Bonds5

About diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate

diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate (PubChem CID 4666152) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate
PubChem CID4666152
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Namediethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(NC(=S)NC)c1C
InChIInChI=1S/C14H21N3O4S/c1-6-20-12(18)10-8(3)17(16-14(22)15-5)9(4)11(10)13(19)21-7-2/h6-7H2,1-5H3,(H2,15,16,22)
InChIKeyATTSPLKAAAPBQD-UHFFFAOYSA-N
XLogP1.51
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.51
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

Methyl 4-carbamoyl-1-(carbamoylamino)-2,5-dimethyl-pyrrole-3-carboxylate
CID 342981
Methyl 1-(carbamoylamino)-4-(diethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate
CID 342982
Methyl 4-carbamoyl-1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3-carboxylate
CID 355069
Ethyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-prop-2-enylpyrrole-3-carboxylate
CID 135008208
Methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate
CID 135008858
Methyl 1-(carbamoylamino)-2,5-dimethyl-4-(2,2,2-trifluoroacetyl)pyrrole-3-carboxylate
CID 21669459
Ethyl 4-acetyl-1-(carbamoylamino)-2-methylpyrrole-3-carboxylate
CID 11128812
Dimethyl 1-(carbamoylamino)-2-(2-methoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate
CID 13399096
1-Amino-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylic acid diethyl ester
CID 138361
3-O-ethyl 4-O-methyl 1-(ethoxycarbonylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 10638833
Dimethyl 2,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-3,4-dicarboxylate
CID 10853553
2,5-Dimethyl-1-ureido-pyrrole-3,4-dicarboxylic acid diethyl ester
CID 13399099

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate (CID 4666152) is diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(C)n(NC(=S)NC)c1C.
What is the InChIKey of diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate?
The InChIKey is ATTSPLKAAAPBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-6-20-12(18)10-8(3)17(16-14(22)15-5)9(4)11(10)13(19)21-7-2/h6-7H2,1-5H3,(H2,15,16,22).
What are the key properties of diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate?
diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate has a molecular weight of 327.41 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-dimethyl-1-(methylcarbamothioylamino)pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 4666152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).