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

C11H14ClFN4O — CID 21161309

IUPAC1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea
SMILESCCCN(C(=O)N=C(N)N)c1ccc(F)cc1Cl
InChIInChI=1S/C11H14ClFN4O/c1-2-5-17(11(18)16-10(14)15)9-4-3-7(13)6-8(9)12/h3-4,6H,2,5H2,1H3,(H4,14,15,16,18)
InChIKeyQTBNYHRJUIEZGC-UHFFFAOYSA-N
MW272.71 g/mol
LogP2.09
Rot. Bonds3

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

1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea (PubChem CID 21161309) has the molecular formula C11H14ClFN4O and a molecular weight of 272.71 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea
PubChem CID21161309
Molecular FormulaC11H14ClFN4O
Molecular Weight272.71 g/mol
Exact Mass272.08
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea
SMILESCCCN(C(=O)N=C(N)N)c1ccc(F)cc1Cl
InChIInChI=1S/C11H14ClFN4O/c1-2-5-17(11(18)16-10(14)15)9-4-3-7(13)6-8(9)12/h3-4,6H,2,5H2,1H3,(H4,14,15,16,18)
InChIKeyQTBNYHRJUIEZGC-UHFFFAOYSA-N
XLogP2.09
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 52.09
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'}

Analyze 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea 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-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea (CID 21161309) is 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea is CCCN(C(=O)N=C(N)N)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea?
The InChIKey is QTBNYHRJUIEZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN4O/c1-2-5-17(11(18)16-10(14)15)9-4-3-7(13)6-8(9)12/h3-4,6H,2,5H2,1H3,(H4,14,15,16,18).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea?
1-(2-chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea has a molecular weight of 272.71 g/mol, XLogP of 2.09, 3 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-propylurea is sourced from PubChem (CID 21161309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).