3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate

Name: 3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₆H₅NO₂S₂-2 — CID 1272778

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate

SMILESCCOC(=O)C(=C=[N-])C(=S)[S-]

InChIInChI=1S/C6H6NO2S2/c1-2-9-5(8)4(3-7)6(10)11/h2H2,1H3,(H,10,11)/q-1/p-1

InChIKeyWBROKGZRBHSRQF-UHFFFAOYSA-M

MW187.24 g/mol

LogP0.59

Rot. Bonds3

About 3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate

3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate (PubChem CID 1272778) has the molecular formula C₆H₅NO₂S₂-2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate.

Molecular Properties

Compound Name	3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate
PubChem CID	1272778
Molecular Formula	C₆H₅NO₂S₂-2
Molecular Weight	187.24 g/mol
Exact Mass	186.98
IUPAC Name	3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate
SMILES	CCOC(=O)C(=C=[N-])C(=S)[S-]
InChI	InChI=1S/C6H6NO2S2/c1-2-9-5(8)4(3-7)6(10)11/h2H2,1H3,(H,10,11)/q-1/p-1
InChIKey	WBROKGZRBHSRQF-UHFFFAOYSA-M
XLogP	0.59
TPSA	48.60 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	11
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	187.24
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate?

The IUPAC name of 3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate (CID 1272778) is 3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate.

What is the SMILES notation for 3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate?

The canonical SMILES for 3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate is CCOC(=O)C(=C=[N-])C(=S)[S-].

What is the InChIKey of 3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate?

The InChIKey is WBROKGZRBHSRQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6NO2S2/c1-2-9-5(8)4(3-7)6(10)11/h2H2,1H3,(H,10,11)/q-1/p-1.

What are the key properties of 3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate?

3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate has a molecular weight of 187.24 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate is sourced from PubChem (CID 1272778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 1272778 — identifiers, structure, computed properties (public domain)

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