ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

C16H19N3O4S2 — CID 1251205

IUPACethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)N(C)C
InChIInChI=1S/C16H19N3O4S2/c1-5-22-14(20)12-10(11-7-6-9(2)23-11)8-25-13(12)17-15(24)18-16(21)19(3)4/h6-8H,5H2,1-4H3,(H2,17,18,21,24)
InChIKeyYAHHFWGBZGKXKT-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.46
Rot. Bonds4

About ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (PubChem CID 1251205) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
PubChem CID1251205
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Nameethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)N(C)C
InChIInChI=1S/C16H19N3O4S2/c1-5-22-14(20)12-10(11-7-6-9(2)23-11)8-25-13(12)17-15(24)18-16(21)19(3)4/h6-8H,5H2,1-4H3,(H2,17,18,21,24)
InChIKeyYAHHFWGBZGKXKT-UHFFFAOYSA-N
XLogP3.46
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (CID 1251205) is ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)N(C)C.
What is the InChIKey of ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The InChIKey is YAHHFWGBZGKXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-5-22-14(20)12-10(11-7-6-9(2)23-11)8-25-13(12)17-15(24)18-16(21)19(3)4/h6-8H,5H2,1-4H3,(H2,17,18,21,24).
What are the key properties of ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 1251205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).