[(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate

C12H14N4O4S2 — CID 141252071

IUPAC[(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate
SMILESC/C=N/OC(=O)N(S)c1cccc(N(S)C(=O)O/N=C/C)c1
InChIInChI=1S/C12H14N4O4S2/c1-3-13-19-11(17)15(21)9-6-5-7-10(8-9)16(22)12(18)20-14-4-2/h3-8,21-22H,1-2H3/b13-3+,14-4+
InChIKeyRPNIUMCRLJXXAJ-NPJRDEIVSA-N
MW342.40 g/mol
LogP3.27
Rot. Bonds4

About [(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate

[(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate (PubChem CID 141252071) has the molecular formula C12H14N4O4S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate.

Molecular Properties

Compound Name[(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate
PubChem CID141252071
Molecular FormulaC12H14N4O4S2
Molecular Weight342.40 g/mol
Exact Mass342.05
IUPAC Name[(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate
SMILESC/C=N/OC(=O)N(S)c1cccc(N(S)C(=O)O/N=C/C)c1
InChIInChI=1S/C12H14N4O4S2/c1-3-13-19-11(17)15(21)9-6-5-7-10(8-9)16(22)12(18)20-14-4-2/h3-8,21-22H,1-2H3/b13-3+,14-4+
InChIKeyRPNIUMCRLJXXAJ-NPJRDEIVSA-N
XLogP3.27
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate?
The IUPAC name of [(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate (CID 141252071) is [(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate.
What is the SMILES notation for [(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate?
The canonical SMILES for [(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate is C/C=N/OC(=O)N(S)c1cccc(N(S)C(=O)O/N=C/C)c1.
What is the InChIKey of [(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate?
The InChIKey is RPNIUMCRLJXXAJ-NPJRDEIVSA-N. The full InChI is InChI=1S/C12H14N4O4S2/c1-3-13-19-11(17)15(21)9-6-5-7-10(8-9)16(22)12(18)20-14-4-2/h3-8,21-22H,1-2H3/b13-3+,14-4+.
What are the key properties of [(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate?
[(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate has a molecular weight of 342.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-ethylideneamino] N-[3-[[(E)-ethylideneamino]oxycarbonyl-sulfanylamino]phenyl]-N-sulfanylcarbamate is sourced from PubChem (CID 141252071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).