ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate

C14H21N3O2S — CID 3024689

IUPACethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate
SMILESCCOC(=O)CCN(C(=S)Nc1ccccc1)N(C)C
InChIInChI=1S/C14H21N3O2S/c1-4-19-13(18)10-11-17(16(2)3)14(20)15-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,15,20)
InChIKeyJJYYSFZGZQNDPA-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.12
Rot. Bonds6

About ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate

ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate (PubChem CID 3024689) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate
PubChem CID3024689
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nameethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate
SMILESCCOC(=O)CCN(C(=S)Nc1ccccc1)N(C)C
InChIInChI=1S/C14H21N3O2S/c1-4-19-13(18)10-11-17(16(2)3)14(20)15-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,15,20)
InChIKeyJJYYSFZGZQNDPA-UHFFFAOYSA-N
XLogP2.12
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate?
The IUPAC name of ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate (CID 3024689) is ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate?
The canonical SMILES for ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate is CCOC(=O)CCN(C(=S)Nc1ccccc1)N(C)C.
What is the InChIKey of ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate?
The InChIKey is JJYYSFZGZQNDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-4-19-13(18)10-11-17(16(2)3)14(20)15-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,15,20).
What are the key properties of ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate?
ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate has a molecular weight of 295.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate is sourced from PubChem (CID 3024689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).