1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea

C10H12ClFN4O — CID 21161403

IUPAC1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea
SMILESCCN(C(=O)N=C(N)N)c1ccc(F)cc1Cl
InChIInChI=1S/C10H12ClFN4O/c1-2-16(10(17)15-9(13)14)8-4-3-6(12)5-7(8)11/h3-5H,2H2,1H3,(H4,13,14,15,17)
InChIKeyIJVVXDAFTOVXAO-UHFFFAOYSA-N
MW258.68 g/mol
LogP1.70
Rot. Bonds2

About 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea

1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea (PubChem CID 21161403) has the molecular formula C10H12ClFN4O and a molecular weight of 258.68 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea
PubChem CID21161403
Molecular FormulaC10H12ClFN4O
Molecular Weight258.68 g/mol
Exact Mass258.07
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea
SMILESCCN(C(=O)N=C(N)N)c1ccc(F)cc1Cl
InChIInChI=1S/C10H12ClFN4O/c1-2-16(10(17)15-9(13)14)8-4-3-6(12)5-7(8)11/h3-5H,2H2,1H3,(H4,13,14,15,17)
InChIKeyIJVVXDAFTOVXAO-UHFFFAOYSA-N
XLogP1.70
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea (CID 21161403) is 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea is CCN(C(=O)N=C(N)N)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea?
The InChIKey is IJVVXDAFTOVXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN4O/c1-2-16(10(17)15-9(13)14)8-4-3-6(12)5-7(8)11/h3-5H,2H2,1H3,(H4,13,14,15,17).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea?
1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea has a molecular weight of 258.68 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea is sourced from PubChem (CID 21161403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).