[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate

C10H16N6O2S — CID 83083553

IUPAC[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)Nc1cc(C(C)C)no1
InChIInChI=1S/C10H16N6O2S/c1-5(2)6-3-8(18-16-6)14-7(17)4-19-10(13)15-9(11)12/h3,5H,4H2,1-2H3,(H,14,17)(H5,11,12,13,15)
InChIKeyVWNVOTDYLYMHLS-UHFFFAOYSA-N
MW284.35 g/mol
LogP0.68
Rot. Bonds4

About [2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate

[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083553) has the molecular formula C10H16N6O2S and a molecular weight of 284.35 g/mol. Its IUPAC name is [2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83083553
Molecular FormulaC10H16N6O2S
Molecular Weight284.35 g/mol
Exact Mass284.11
IUPAC Name[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)Nc1cc(C(C)C)no1
InChIInChI=1S/C10H16N6O2S/c1-5(2)6-3-8(18-16-6)14-7(17)4-19-10(13)15-9(11)12/h3,5H,4H2,1-2H3,(H,14,17)(H5,11,12,13,15)
InChIKeyVWNVOTDYLYMHLS-UHFFFAOYSA-N
XLogP0.68
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 50.68
H-Bond Donors ≤ 54
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-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate (CID 83083553) is [2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCC(=O)Nc1cc(C(C)C)no1.
What is the InChIKey of [2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is VWNVOTDYLYMHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O2S/c1-5(2)6-3-8(18-16-6)14-7(17)4-19-10(13)15-9(11)12/h3,5H,4H2,1-2H3,(H,14,17)(H5,11,12,13,15).
What are the key properties of [2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate?
[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 284.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).