propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate

C11H15N3O3S2 — CID 4779137

IUPACpropyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1nccs1
InChIInChI=1S/C11H15N3O3S2/c1-2-6-17-9(16)4-3-8(15)13-10(18)14-11-12-5-7-19-11/h5,7H,2-4,6H2,1H3,(H2,12,13,14,15,18)
InChIKeyWBECVCQCYVIFFO-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.69
Rot. Bonds6

About propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate

propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate (PubChem CID 4779137) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate.

Molecular Properties

Compound Namepropyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate
PubChem CID4779137
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Namepropyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1nccs1
InChIInChI=1S/C11H15N3O3S2/c1-2-6-17-9(16)4-3-8(15)13-10(18)14-11-12-5-7-19-11/h5,7H,2-4,6H2,1H3,(H2,12,13,14,15,18)
InChIKeyWBECVCQCYVIFFO-UHFFFAOYSA-N
XLogP1.69
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate 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 propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate?
The IUPAC name of propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate (CID 4779137) is propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate.
What is the SMILES notation for propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate?
The canonical SMILES for propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate is CCCOC(=O)CCC(=O)NC(=S)Nc1nccs1.
What is the InChIKey of propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate?
The InChIKey is WBECVCQCYVIFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c1-2-6-17-9(16)4-3-8(15)13-10(18)14-11-12-5-7-19-11/h5,7H,2-4,6H2,1H3,(H2,12,13,14,15,18).
What are the key properties of propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate?
propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate has a molecular weight of 301.39 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-oxo-4-(1,3-thiazol-2-ylcarbamothioylamino)butanoate is sourced from PubChem (CID 4779137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).