ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate

C13H19N3O2S — CID 10891292

IUPACethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C13H19N3O2S/c1-4-18-12(17)9-14-13(19)15-10-5-7-11(8-6-10)16(2)3/h5-8H,4,9H2,1-3H3,(H2,14,15,19)
InChIKeyHJPLJSNKBZJYQX-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.60
Rot. Bonds5

About ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate

ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate (PubChem CID 10891292) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate
PubChem CID10891292
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C13H19N3O2S/c1-4-18-12(17)9-14-13(19)15-10-5-7-11(8-6-10)16(2)3/h5-8H,4,9H2,1-3H3,(H2,14,15,19)
InChIKeyHJPLJSNKBZJYQX-UHFFFAOYSA-N
XLogP1.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate
CID 2211509
N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide
CID 823780
ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 23827878
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702
ethyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 54921228
ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
CID 109010353
N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(4-ethoxyphenyl)acetamide
CID 110407244
N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-ethylbutanamide
CID 110407235
ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate
CID 110181958
methyl 3-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]propanoate
CID 71677724
ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate
CID 10777151
methyl 4-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoate
CID 127584836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate?
The IUPAC name of ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate (CID 10891292) is ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate?
The canonical SMILES for ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate is CCOC(=O)CNC(=S)Nc1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate?
The InChIKey is HJPLJSNKBZJYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-18-12(17)9-14-13(19)15-10-5-7-11(8-6-10)16(2)3/h5-8H,4,9H2,1-3H3,(H2,14,15,19).
What are the key properties of ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate?
ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate has a molecular weight of 281.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate is sourced from PubChem (CID 10891292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).