3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate

C6H5NO2S2-2 — CID 1272778

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 Name3-azanidylidene-2-ethoxycarbonylprop-2-enedithioate
PubChem CID1272778
Molecular FormulaC6H5NO2S2-2
Molecular Weight187.24 g/mol
Exact Mass186.98
IUPAC Name3-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
XLogP0.59
TPSA48.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide
CID 72557821
CID 159370772
CID 159370772
ethyl 2-sulfanylidenepentanoate
CID 155729292
ethyl 2-oxo(213C)propanoate
CID 71309469
chromium(3+);tris(ethoxymethanedithioate)
CID 18626808
lithium ethoxymethanedithioate
CID 23681493
bis(ethoxymethanedithioate);palladium(2+)
CID 15779435
bis(ethoxymethanedithioate);platinum-191(2+)
CID 10048477
tris(ethoxymethanedithioate);nickel(3+)
CID 135393664
copper bis(ethoxymethanedithioate)
CID 13403244
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
[3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide
CID 85386221

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).