1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea

C6H10FN3O2 — CID 155363409

IUPAC1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea
SMILESCNC(=O)N/N=C(/CF)C(C)=O
InChIInChI=1S/C6H10FN3O2/c1-4(11)5(3-7)9-10-6(12)8-2/h3H2,1-2H3,(H2,8,10,12)/b9-5-
InChIKeyMPYZWHORGPEHQQ-UITAMQMPSA-N
MW175.16 g/mol
LogP-0.17
Rot. Bonds3

About 1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea

1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea (PubChem CID 155363409) has the molecular formula C6H10FN3O2 and a molecular weight of 175.16 g/mol. Its IUPAC name is 1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea.

Molecular Properties

Compound Name1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea
PubChem CID155363409
Molecular FormulaC6H10FN3O2
Molecular Weight175.16 g/mol
Exact Mass175.08
IUPAC Name1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea
SMILESCNC(=O)N/N=C(/CF)C(C)=O
InChIInChI=1S/C6H10FN3O2/c1-4(11)5(3-7)9-10-6(12)8-2/h3H2,1-2H3,(H2,8,10,12)/b9-5-
InChIKeyMPYZWHORGPEHQQ-UITAMQMPSA-N
XLogP-0.17
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea?
The IUPAC name of 1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea (CID 155363409) is 1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea.
What is the SMILES notation for 1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea?
The canonical SMILES for 1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea is CNC(=O)N/N=C(/CF)C(C)=O.
What is the InChIKey of 1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea?
The InChIKey is MPYZWHORGPEHQQ-UITAMQMPSA-N. The full InChI is InChI=1S/C6H10FN3O2/c1-4(11)5(3-7)9-10-6(12)8-2/h3H2,1-2H3,(H2,8,10,12)/b9-5-.
What are the key properties of 1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea?
1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea has a molecular weight of 175.16 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea is sourced from PubChem (CID 155363409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).