1,3-diacetamidourea

C5H10N4O3 — CID 20655903

IUPAC1,3-diacetamidourea
SMILESCC(=O)NNC(=O)NNC(C)=O
InChIInChI=1S/C5H10N4O3/c1-3(10)6-8-5(12)9-7-4(2)11/h1-2H3,(H,6,10)(H,7,11)(H2,8,9,12)
InChIKeyMFYGTNXQXGXUFA-UHFFFAOYSA-N
MW174.16 g/mol
LogP-1.61
Rot. Bonds

About 1,3-diacetamidourea

1,3-diacetamidourea (PubChem CID 20655903) has the molecular formula C5H10N4O3 and a molecular weight of 174.16 g/mol. Its IUPAC name is 1,3-diacetamidourea.

Molecular Properties

Compound Name1,3-diacetamidourea
PubChem CID20655903
Molecular FormulaC5H10N4O3
Molecular Weight174.16 g/mol
Exact Mass174.08
IUPAC Name1,3-diacetamidourea
SMILESCC(=O)NNC(=O)NNC(C)=O
InChIInChI=1S/C5H10N4O3/c1-3(10)6-8-5(12)9-7-4(2)11/h1-2H3,(H,6,10)(H,7,11)(H2,8,9,12)
InChIKeyMFYGTNXQXGXUFA-UHFFFAOYSA-N
XLogP-1.61
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diacetamidourea?
The IUPAC name of 1,3-diacetamidourea (CID 20655903) is 1,3-diacetamidourea.
What is the SMILES notation for 1,3-diacetamidourea?
The canonical SMILES for 1,3-diacetamidourea is CC(=O)NNC(=O)NNC(C)=O.
What is the InChIKey of 1,3-diacetamidourea?
The InChIKey is MFYGTNXQXGXUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4O3/c1-3(10)6-8-5(12)9-7-4(2)11/h1-2H3,(H,6,10)(H,7,11)(H2,8,9,12).
What are the key properties of 1,3-diacetamidourea?
1,3-diacetamidourea has a molecular weight of 174.16 g/mol, XLogP of -1.61, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diacetamidourea is sourced from PubChem (CID 20655903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).