ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate

C18H21N3O2S — CID 4177030

IUPACethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C18H21N3O2S/c1-2-23-17(22)12-20-18(24)21(13-15-7-4-3-5-8-15)14-16-9-6-10-19-11-16/h3-11H,2,12-14H2,1H3,(H,20,24)
InChIKeyRLAFZTWNWTWXBP-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.52
Rot. Bonds7

About ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate

ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate (PubChem CID 4177030) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate
PubChem CID4177030
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Nameethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C18H21N3O2S/c1-2-23-17(22)12-20-18(24)21(13-15-7-4-3-5-8-15)14-16-9-6-10-19-11-16/h3-11H,2,12-14H2,1H3,(H,20,24)
InChIKeyRLAFZTWNWTWXBP-UHFFFAOYSA-N
XLogP2.52
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.52
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 ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate?
The IUPAC name of ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate (CID 4177030) is ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate is CCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1.
What is the InChIKey of ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate?
The InChIKey is RLAFZTWNWTWXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-2-23-17(22)12-20-18(24)21(13-15-7-4-3-5-8-15)14-16-9-6-10-19-11-16/h3-11H,2,12-14H2,1H3,(H,20,24).
What are the key properties of ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate?
ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate has a molecular weight of 343.45 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate is sourced from PubChem (CID 4177030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).