3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea

C10H12BrFN4O — CID 59295899

IUPAC3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea
SMILESCN(C)C(=O)N/N=C(\N)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H12BrFN4O/c1-16(2)10(17)15-14-9(13)6-3-4-8(12)7(11)5-6/h3-5H,1-2H3,(H2,13,14)(H,15,17)
InChIKeyXRORLVLZDDVDHF-UHFFFAOYSA-N
MW303.14 g/mol
LogP1.48
Rot. Bonds2

About 3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea

3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea (PubChem CID 59295899) has the molecular formula C10H12BrFN4O and a molecular weight of 303.14 g/mol. Its IUPAC name is 3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea
PubChem CID59295899
Molecular FormulaC10H12BrFN4O
Molecular Weight303.14 g/mol
Exact Mass302.02
IUPAC Name3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea
SMILESCN(C)C(=O)N/N=C(\N)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H12BrFN4O/c1-16(2)10(17)15-14-9(13)6-3-4-8(12)7(11)5-6/h3-5H,1-2H3,(H2,13,14)(H,15,17)
InChIKeyXRORLVLZDDVDHF-UHFFFAOYSA-N
XLogP1.48
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea?
The IUPAC name of 3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea (CID 59295899) is 3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea.
What is the SMILES notation for 3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea?
The canonical SMILES for 3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea is CN(C)C(=O)N/N=C(\N)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea?
The InChIKey is XRORLVLZDDVDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN4O/c1-16(2)10(17)15-14-9(13)6-3-4-8(12)7(11)5-6/h3-5H,1-2H3,(H2,13,14)(H,15,17).
What are the key properties of 3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea?
3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea has a molecular weight of 303.14 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea is sourced from PubChem (CID 59295899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).