[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate

C7H11N5O3S — CID 83082421

IUPAC[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)N1CCOC1=O
InChIInChI=1S/C7H11N5O3S/c8-5(9)11-6(10)16-3-4(13)12-1-2-15-7(12)14/h1-3H2,(H5,8,9,10,11)
InChIKeyRITWHQLLLUHIGH-UHFFFAOYSA-N
MW245.26 g/mol
LogP-1.09
Rot. Bonds2

About [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate

[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082421) has the molecular formula C7H11N5O3S and a molecular weight of 245.26 g/mol. Its IUPAC name is [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082421
Molecular FormulaC7H11N5O3S
Molecular Weight245.26 g/mol
Exact Mass245.06
IUPAC Name[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)N1CCOC1=O
InChIInChI=1S/C7H11N5O3S/c8-5(9)11-6(10)16-3-4(13)12-1-2-15-7(12)14/h1-3H2,(H5,8,9,10,11)
InChIKeyRITWHQLLLUHIGH-UHFFFAOYSA-N
XLogP-1.09
TPSA134.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate (CID 83082421) is [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCC(=O)N1CCOC1=O.
What is the InChIKey of [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is RITWHQLLLUHIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3S/c8-5(9)11-6(10)16-3-4(13)12-1-2-15-7(12)14/h1-3H2,(H5,8,9,10,11).
What are the key properties of [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate?
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 245.26 g/mol, XLogP of -1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).