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

Name: Ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₂₁N₃O₂S — CID 4177030

Data last refreshed: 2026-04-14 (MolForge compound catalog, from PubChem)

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 Name	Ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate
PubChem CID	4177030
Molecular Formula	C₁₈H₂₁N₃O₂S
Molecular Weight	343.45 g/mol
Exact Mass	343.14
IUPAC Name	ethyl 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetate
SMILES	CCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChI	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)
InChIKey	RLAFZTWNWTWXBP-UHFFFAOYSA-N
XLogP	2.52
TPSA	54.46 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.45
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 4177030 — identifiers, structure, computed properties (public domain)

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