methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate

C11H16N2O2S2 — CID 6621389

IUPACmethyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCN(CC)C(=S)Nc1ccsc1C(=O)OC
InChIInChI=1S/C11H16N2O2S2/c1-4-13(5-2)11(16)12-8-6-7-17-9(8)10(14)15-3/h6-7H,4-5H2,1-3H3,(H,12,16)
InChIKeyRADRHZLIDFWMIE-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.57
Rot. Bonds4

About methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate

methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate (PubChem CID 6621389) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate
PubChem CID6621389
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Namemethyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCN(CC)C(=S)Nc1ccsc1C(=O)OC
InChIInChI=1S/C11H16N2O2S2/c1-4-13(5-2)11(16)12-8-6-7-17-9(8)10(14)15-3/h6-7H,4-5H2,1-3H3,(H,12,16)
InChIKeyRADRHZLIDFWMIE-UHFFFAOYSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate (CID 6621389) is methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate is CCN(CC)C(=S)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate?
The InChIKey is RADRHZLIDFWMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-4-13(5-2)11(16)12-8-6-7-17-9(8)10(14)15-3/h6-7H,4-5H2,1-3H3,(H,12,16).
What are the key properties of methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate?
methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate has a molecular weight of 272.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diethylcarbamothioylamino)thiophene-2-carboxylate is sourced from PubChem (CID 6621389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).