1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea

C8H7BrClFN4O — CID 21161410

IUPAC1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea
SMILESNC(N)=NC(=O)Nc1c(F)cc(Br)cc1Cl
InChIInChI=1S/C8H7BrClFN4O/c9-3-1-4(10)6(5(11)2-3)14-8(16)15-7(12)13/h1-2H,(H5,12,13,14,15,16)
InChIKeyDOTWUEJTERLXKJ-UHFFFAOYSA-N
MW309.53 g/mol
LogP2.05
Rot. Bonds1

About 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea

1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea (PubChem CID 21161410) has the molecular formula C8H7BrClFN4O and a molecular weight of 309.53 g/mol. Its IUPAC name is 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea.

Molecular Properties

Compound Name1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea
PubChem CID21161410
Molecular FormulaC8H7BrClFN4O
Molecular Weight309.53 g/mol
Exact Mass307.95
IUPAC Name1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea
SMILESNC(N)=NC(=O)Nc1c(F)cc(Br)cc1Cl
InChIInChI=1S/C8H7BrClFN4O/c9-3-1-4(10)6(5(11)2-3)14-8(16)15-7(12)13/h1-2H,(H5,12,13,14,15,16)
InChIKeyDOTWUEJTERLXKJ-UHFFFAOYSA-N
XLogP2.05
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.53
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea?
The IUPAC name of 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea (CID 21161410) is 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea.
What is the SMILES notation for 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea?
The canonical SMILES for 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea is NC(N)=NC(=O)Nc1c(F)cc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea?
The InChIKey is DOTWUEJTERLXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClFN4O/c9-3-1-4(10)6(5(11)2-3)14-8(16)15-7(12)13/h1-2H,(H5,12,13,14,15,16).
What are the key properties of 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea?
1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea has a molecular weight of 309.53 g/mol, XLogP of 2.05, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea is sourced from PubChem (CID 21161410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).